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

• ChemBase编号: 360909
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(CC2)NCCc2c[nH]c3c2cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1c[nH]c2c1cccc2)NC1CCCC1
• InChI: InChI=1S/C27H34N4O/c32-27(30-23-5-1-2-6-23)20-9-11-24(12-10-20)31-17-14-22(15-18-31)28-16-13-21-19-29-26-8-4-3-7-25(21)26/h3-4,7-12,19,22-23,28-29H,1-2,5-6,13-18H2,(H,30,32)
• InChIKey: VHXZGMNQQWRYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(4-{[2-(1H-indol-3-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-4-(4-{[2-(1H-indol-3-yl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N-cyclopentyl-4-(4-{[2-(1H-indol-3-yl)ethyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.775406
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0346451
• LogD (pH = 7.4): 1.5100541
• Log P: 4.2659626
• 摩尔折射率: 131.4854 cm^3
• 极化性: 51.236115 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 4.13
• LOG S: -6.62
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 7