N-[4-(4-{[2-(3-chlorophenyl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase编号: 428980
• 分子式: C25H32ClN3O
• 平均质量: 425.99408
• 单一同位素质量: 425.22339034
• SMILES: C(=O)(Nc1ccc(N2CCC(CC2)NCCc2cc(Cl)ccc2)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C25H32ClN3O/c26-21-7-3-4-19(18-21)12-15-27-22-13-16-29(17-14-22)24-10-8-23(9-11-24)28-25(30)20-5-1-2-6-20/h3-4,7-11,18,20,22,27H,1-2,5-6,12-17H2,(H,28,30)
• InChIKey: MYWOQFBZHSAASY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(3-chlorophenyl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(4-{[2-(3-chlorophenyl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• 别名: N-[4-(4-{[2-(3-chlorophenyl)ethyl]amino}-1-piperidinyl)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0201426
• LogD (pH = 7.4): 2.6648557
• Log P: 5.248871
• 摩尔折射率: 126.2796 cm^3
• 极化性: 48.05452 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.96
• LOG S: -6.76
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7