N-cyclopentyl-4-(4-{[2-(3-methoxyphenyl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 389541
• Molecular Formular: C26H35N3O2
• Molecular Mass: 421.575
• Monoisotopic Mass: 421.27292738
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(CC2)NCCc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)CCNC1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C26H35N3O2/c1-31-25-8-4-5-20(19-25)13-16-27-22-14-17-29(18-15-22)24-11-9-21(10-12-24)26(30)28-23-6-2-3-7-23/h4-5,8-12,19,22-23,27H,2-3,6-7,13-18H2,1H3,(H,28,30)
• InChIKey: APVZCEZDUYHVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-(4-{[2-(3-methoxyphenyl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-cyclopentyl-4-(4-{[2-(3-methoxyphenyl)ethyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-cyclopentyl-4-(4-{[2-(3-methoxyphenyl)ethyl]amino}-1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7849133
• LogD (pH = 7.4): 1.4037908
• Log P: 4.009529
• Molar Refractivity: 126.8621 cm^3
• Polarizability: 48.510143 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.06
• LOG S: -6.02
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7