N-(4-{4-[(1H-indol-2-ylmethyl)amino]piperidin-1-yl}phenyl)cyclopentanecarboxamide

• ChemBase编号: 698663
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: [nH]1c(cc2c1cccc2)CNC1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H32N4O/c31-26(19-5-1-2-6-19)29-22-9-11-24(12-10-22)30-15-13-21(14-16-30)27-18-23-17-20-7-3-4-8-25(20)28-23/h3-4,7-12,17,19,21,27-28H,1-2,5-6,13-16,18H2,(H,29,31)
• InChIKey: YHVIUHRYDIKOID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.317023
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2183332
• LogD (pH = 7.4): 2.419486
• Log P: 4.374928
• 摩尔折射率: 127.6838 cm^3
• 极化性: 49.681965 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 4.17
• LOG S: -6.29
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 6