1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 637060
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4cc(OC)ccc4)cc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C26H29N3O3/c1-17-14-18(2)27-24(17)26(31)29-13-5-7-21(16-29)25(30)28-22-11-9-19(10-12-22)20-6-4-8-23(15-20)32-3/h4,6,8-12,14-15,21,27H,5,7,13,16H2,1-3H3,(H,28,30)
• InChIKey: PERQTNPJTQRQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-N-(3'-methoxy-4-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.892733
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.13698
• LogD (pH = 7.4): 4.13698
• Log P: 4.13698
• 摩尔折射率: 127.8616 cm^3
• 极化性: 48.980324 Å^3
• 极化表面积: 74.43 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: 3
• 质子供体: 2
• Log P: 4.48
• LOG S: -7.0
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4