4-(4-{[2-(2-chlorophenyl)ethyl]amino}piperidin-1-yl)-N-cyclopentylbenzamide

• ChemBase ID: 318044
• Molecular Formular: C25H32ClN3O
• Molecular Mass: 425.99408
• Monoisotopic Mass: 425.22339034
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(CC2)NCCc2c(Cl)cccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1ccccc1Cl)NC1CCCC1
• InChI: InChI=1S/C25H32ClN3O/c26-24-8-4-1-5-19(24)13-16-27-21-14-17-29(18-15-21)23-11-9-20(10-12-23)25(30)28-22-6-2-3-7-22/h1,4-5,8-12,21-22,27H,2-3,6-7,13-18H2,(H,28,30)
• InChIKey: UQNOTJBWMGIOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[2-(2-chlorophenyl)ethyl]amino}piperidin-1-yl)-N-cyclopentylbenzamide
• IUPAC Traditional name: 4-(4-{[2-(2-chlorophenyl)ethyl]amino}piperidin-1-yl)-N-cyclopentylbenzamide
• Synonyms: 4-(4-{[2-(2-chlorophenyl)ethyl]amino}-1-piperidinyl)-N-cyclopentylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5509748
• LogD (pH = 7.4): 2.2416697
• Log P: 4.771245
• Molar Refractivity: 125.2037 cm^3
• Polarizability: 47.84684 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.86
• LOG S: -6.65
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7