1-(1-benzylpiperidin-4-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3-carboxamide

• ChemBase ID: 449457
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccccc2)CCC1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H37N3O2/c28-23-10-8-21(9-11-23)25-24(29)20-7-4-14-27(18-20)22-12-15-26(16-13-22)17-19-5-2-1-3-6-19/h1-3,5-6,20-23,28H,4,7-18H2,(H,25,29)/t20?,21-,23-
• InChIKey: FEAPOPOMMSMMKG-WRZFRPBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-4-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-benzylpiperidin-4-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3-carboxamide
• Synonyms: 1'-benzyl-N-(trans-4-hydroxycyclohexyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.160759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1796787
• LogD (pH = 7.4): -0.862124
• Log P: 1.9997523
• Molar Refractivity: 117.6823 cm^3
• Polarizability: 46.175343 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -3.79
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5