1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone

C21H26N2O3 — CID 97484857

IUPAC1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@H](OCc2cccnc2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C21H26N2O3/c1-25-16-21(24)23-11-9-20(26-15-18-8-5-10-22-13-18)19(14-23)12-17-6-3-2-4-7-17/h2-8,10,13,19-20H,9,11-12,14-16H2,1H3/t19-,20-/m0/s1
InChIKeyAQWHTOHXIORHOQ-PMACEKPBSA-N
MW354.45 g/mol
LogP2.70
Rot. Bonds7

About 1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone

1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone (PubChem CID 97484857) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
PubChem CID97484857
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@H](OCc2cccnc2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C21H26N2O3/c1-25-16-21(24)23-11-9-20(26-15-18-8-5-10-22-13-18)19(14-23)12-17-6-3-2-4-7-17/h2-8,10,13,19-20H,9,11-12,14-16H2,1H3/t19-,20-/m0/s1
InChIKeyAQWHTOHXIORHOQ-PMACEKPBSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4S)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97475456
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,4S)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97476137
1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155825888
1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-3-methoxypropan-1-one
CID 124798783
1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 127023842
1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 155854364
[(3R,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 124793902
1-[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97376869
2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 131693380
1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone
CID 97477683

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone (CID 97484857) is 1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC[C@H](OCc2cccnc2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of 1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone?
The InChIKey is AQWHTOHXIORHOQ-PMACEKPBSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-25-16-21(24)23-11-9-20(26-15-18-8-5-10-22-13-18)19(14-23)12-17-6-3-2-4-7-17/h2-8,10,13,19-20H,9,11-12,14-16H2,1H3/t19-,20-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone?
1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone has a molecular weight of 354.45 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 97484857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).