N-{[1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 838595
• 分子式: C28H27N3O2
• 平均质量: 437.53288
• 单一同位素质量: 437.21032712
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C28H27N3O2/c32-27(23-10-8-22(9-11-23)21-6-2-1-3-7-21)30-18-20-5-4-16-31(19-20)28(33)25-12-13-26-24(17-25)14-15-29-26/h1-3,6-15,17,20,29H,4-5,16,18-19H2,(H,30,32)
• InChIKey: AEFZIMPUKWTKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-{[1-(1H-indol-5-ylcarbonyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.87446
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4035816
• LogD (pH = 7.4): 4.403582
• Log P: 4.403582
• 摩尔折射率: 131.3678 cm^3
• 极化性: 52.13757 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.14
• LOG S: -6.64
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5