N-[(2-chlorophenyl)methyl]-3-[1-(1-phenylpiperidin-4-yl)piperidin-3-yl]propanamide

• ChemBase ID: 706148
• Molecular Formular: C26H34ClN3O
• Molecular Mass: 440.02066
• Monoisotopic Mass: 439.2390404
• SMILES: N1(C2CCN(CC2)c2ccccc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H34ClN3O/c27-25-11-5-4-8-22(25)19-28-26(31)13-12-21-7-6-16-30(20-21)24-14-17-29(18-15-24)23-9-2-1-3-10-23/h1-5,8-11,21,24H,6-7,12-20H2,(H,28,31)
• InChIKey: VZEXJKHMNXLUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(1-phenylpiperidin-4-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(1-phenylpiperidin-4-yl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-(1'-phenyl-1,4'-bipiperidin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.185095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2015237
• LogD (pH = 7.4): 2.3255382
• Log P: 4.6375813
• Molar Refractivity: 129.555 cm^3
• Polarizability: 49.99244 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.79
• LOG S: -6.13
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7