3-(azepan-1-ylmethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide

• ChemBase ID: 606196
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1cc(CN2CCCCCC2)ccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cccc(c1)CN1CCCCCC1
• InChI: InChI=1S/C19H29N3O2/c23-18-13-20-9-8-17(18)21-19(24)16-7-5-6-15(12-16)14-22-10-3-1-2-4-11-22/h5-7,12,17-18,20,23H,1-4,8-11,13-14H2,(H,21,24)/t17-,18-/m1/s1
• InChIKey: VGQLKSKDBTUCJB-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-ylmethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• IUPAC Traditional name: 3-(azepan-1-ylmethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• Synonyms: 3-(azepan-1-ylmethyl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.147992
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.9868603
• LogD (pH = 7.4): -2.1313019
• Log P: 1.2373573
• Molar Refractivity: 96.5723 cm^3
• Polarizability: 37.46862 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.07
• LOG S: -2.53
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4