(5-benzylpiperidin-3-yl) 4-phenylbenzoate

C25H25NO2 — CID 69221958

IUPAC(5-benzylpiperidin-3-yl) 4-phenylbenzoate
SMILESO=C(OC1CNCC(Cc2ccccc2)C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25NO2/c27-25(23-13-11-22(12-14-23)21-9-5-2-6-10-21)28-24-16-20(17-26-18-24)15-19-7-3-1-4-8-19/h1-14,20,24,26H,15-18H2
InChIKeyMMCRHFJFDXNXTP-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.73
Rot. Bonds5

About (5-benzylpiperidin-3-yl) 4-phenylbenzoate

(5-benzylpiperidin-3-yl) 4-phenylbenzoate (PubChem CID 69221958) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is (5-benzylpiperidin-3-yl) 4-phenylbenzoate.

Molecular Properties

Compound Name(5-benzylpiperidin-3-yl) 4-phenylbenzoate
PubChem CID69221958
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name(5-benzylpiperidin-3-yl) 4-phenylbenzoate
SMILESO=C(OC1CNCC(Cc2ccccc2)C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25NO2/c27-25(23-13-11-22(12-14-23)21-9-5-2-6-10-21)28-24-16-20(17-26-18-24)15-19-7-3-1-4-8-19/h1-14,20,24,26H,15-18H2
InChIKeyMMCRHFJFDXNXTP-UHFFFAOYSA-N
XLogP4.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-5-benzylpiperidin-3-yl] carbamate
CID 69406960
4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid
CID 163270771
3-benzylazetidine;hydrochloride
CID 54592835
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271
4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398298
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
[(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
CID 144905484
[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 177482281
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 101358027
tert-butyl N-[(3S,5S)-5-benzylpiperidin-3-yl]carbamate
CID 46829957
[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
CID 20724277

Frequently Asked Questions

What is the IUPAC name of (5-benzylpiperidin-3-yl) 4-phenylbenzoate?
The IUPAC name of (5-benzylpiperidin-3-yl) 4-phenylbenzoate (CID 69221958) is (5-benzylpiperidin-3-yl) 4-phenylbenzoate.
What is the SMILES notation for (5-benzylpiperidin-3-yl) 4-phenylbenzoate?
The canonical SMILES for (5-benzylpiperidin-3-yl) 4-phenylbenzoate is O=C(OC1CNCC(Cc2ccccc2)C1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (5-benzylpiperidin-3-yl) 4-phenylbenzoate?
The InChIKey is MMCRHFJFDXNXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c27-25(23-13-11-22(12-14-23)21-9-5-2-6-10-21)28-24-16-20(17-26-18-24)15-19-7-3-1-4-8-19/h1-14,20,24,26H,15-18H2.
What are the key properties of (5-benzylpiperidin-3-yl) 4-phenylbenzoate?
(5-benzylpiperidin-3-yl) 4-phenylbenzoate has a molecular weight of 371.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzylpiperidin-3-yl) 4-phenylbenzoate is sourced from PubChem (CID 69221958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).