1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one

C21H26N2O3 — CID 124798783

IUPAC1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@H](Oc2cccnc2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C21H26N2O3/c1-25-13-10-21(24)23-12-9-20(26-19-8-5-11-22-15-19)18(16-23)14-17-6-3-2-4-7-17/h2-8,11,15,18,20H,9-10,12-14,16H2,1H3/t18-,20+/m1/s1
InChIKeyZKYYBCOHVCXQHP-QUCCMNQESA-N
MW354.45 g/mol
LogP2.96
Rot. Bonds7

About 1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one

1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one (PubChem CID 124798783) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one
PubChem CID124798783
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@H](Oc2cccnc2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C21H26N2O3/c1-25-13-10-21(24)23-12-9-20(26-19-8-5-11-22-15-19)18(16-23)14-17-6-3-2-4-7-17/h2-8,11,15,18,20H,9-10,12-14,16H2,1H3/t18-,20+/m1/s1
InChIKeyZKYYBCOHVCXQHP-QUCCMNQESA-N
XLogP2.96
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one with MolForge

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Related Compounds

1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone
CID 124788610
1-[(3R,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone
CID 124788609
1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155825888
1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97484857
N-benzyl-2-[(3S,4S)-1-(3-methoxypropanoyl)-4-phenoxypiperidin-3-yl]-N-methylacetamide
CID 110077974
1-[(3S,4S)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97475456
3-methoxy-1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 128997268
4-phenyl-1-(4-pyridin-3-yloxypiperidin-1-yl)butan-1-one
CID 71801294
[(3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 124800344
[(3R,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 124793902
methyl 1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylate
CID 84581076
1-[(3S,4S)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97476137

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one (CID 124798783) is 1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CC[C@H](Oc2cccnc2)[C@H](Cc2ccccc2)C1.
What is the InChIKey of 1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is ZKYYBCOHVCXQHP-QUCCMNQESA-N. The full InChI is InChI=1S/C21H26N2O3/c1-25-13-10-21(24)23-12-9-20(26-19-8-5-11-22-15-19)18(16-23)14-17-6-3-2-4-7-17/h2-8,11,15,18,20H,9-10,12-14,16H2,1H3/t18-,20+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one?
1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 124798783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).