N-[4-(4-{[(3-chlorophenyl)methyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase ID: 314306
• Molecular Formular: C24H30ClN3O
• Molecular Mass: 411.9675
• Monoisotopic Mass: 411.20774028
• SMILES: C(=O)(Nc1ccc(N2CCC(NCc3cc(Cl)ccc3)CC2)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)Cl
• InChI: InChI=1S/C24H30ClN3O/c25-20-7-3-4-18(16-20)17-26-21-12-14-28(15-13-21)23-10-8-22(9-11-23)27-24(29)19-5-1-2-6-19/h3-4,7-11,16,19,21,26H,1-2,5-6,12-15,17H2,(H,27,29)
• InChIKey: YUQYVLYIMLDOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[(3-chlorophenyl)methyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[4-(4-{[(3-chlorophenyl)methyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• Synonyms: N-(4-{4-[(3-chlorobenzyl)amino]-1-piperidinyl}phenyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7719164
• LogD (pH = 7.4): 2.8186085
• Log P: 4.9602094
• Molar Refractivity: 121.5246 cm^3
• Polarizability: 46.286697 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.89
• LOG S: -6.37
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6