N-{[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 375010
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(C(=O)N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)c([nH]cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C25H27N3O2/c1-18-23(13-14-26-18)25(30)28-15-5-6-19(17-28)16-27-24(29)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-14,19,26H,5-6,15-17H2,1H3,(H,27,29)
• InChIKey: SNADXGSYPMELHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-({1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}methyl)biphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.664524
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.584265
• LogD (pH = 7.4): 3.5842652
• Log P: 3.5842655
• 摩尔折射率: 120.1898 cm^3
• 极化性: 46.34941 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: 2.44
• LOG S: -4.21
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5