[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone

C22H27NO4 — CID 155499464

IUPAC[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2cccc(Oc3ccccc3)c2)CC[C@@H]1O
InChIInChI=1S/C22H27NO4/c1-2-12-22(16-24)15-23(13-11-20(22)25)21(26)17-7-6-10-19(14-17)27-18-8-4-3-5-9-18/h3-10,14,20,24-25H,2,11-13,15-16H2,1H3/t20-,22-/m0/s1
InChIKeyWVKLJDMBLVRPIV-UNMCSNQZSA-N
MW369.46 g/mol
LogP3.46
Rot. Bonds6

About [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone

[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone (PubChem CID 155499464) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
PubChem CID155499464
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2cccc(Oc3ccccc3)c2)CC[C@@H]1O
InChIInChI=1S/C22H27NO4/c1-2-12-22(16-24)15-23(13-11-20(22)25)21(26)17-7-6-10-19(14-17)27-18-8-4-3-5-9-18/h3-10,14,20,24-25H,2,11-13,15-16H2,1H3/t20-,22-/m0/s1
InChIKeyWVKLJDMBLVRPIV-UNMCSNQZSA-N
XLogP3.46
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 155506478
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-quinolin-3-ylmethanone
CID 155502249
(3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155499155
1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 157012803
3-chloro-5-[(3R,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 134699659
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 155496131
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 155492666
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenoxyphenyl)methanone;hydrochloride
CID 120806066
(2,6-dimethylpyrimidin-4-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155498555
[3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone
CID 126782744
(5-chloro-2-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155507299
1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 155496022

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone?
The IUPAC name of [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone (CID 155499464) is [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone.
What is the SMILES notation for [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone?
The canonical SMILES for [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone is CCC[C@@]1(CO)CN(C(=O)c2cccc(Oc3ccccc3)c2)CC[C@@H]1O.
What is the InChIKey of [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone?
The InChIKey is WVKLJDMBLVRPIV-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H27NO4/c1-2-12-22(16-24)15-23(13-11-20(22)25)21(26)17-7-6-10-19(14-17)27-18-8-4-3-5-9-18/h3-10,14,20,24-25H,2,11-13,15-16H2,1H3/t20-,22-/m0/s1.
What are the key properties of [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone?
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone has a molecular weight of 369.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone is sourced from PubChem (CID 155499464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).