N-[3-(1H-indol-2-yl)phenyl]-1-(4-methyl-2-oxopentanoyl)piperidine-3-carboxamide

• ChemBase编号: 317024
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)C(=O)CC(C)C)CCC2)ccc1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H29N3O3/c1-17(2)13-24(30)26(32)29-12-6-9-20(16-29)25(31)27-21-10-5-8-18(14-21)23-15-19-7-3-4-11-22(19)28-23/h3-5,7-8,10-11,14-15,17,20,28H,6,9,12-13,16H2,1-2H3,(H,27,31)
• InChIKey: ZQPYJCUELILNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-(4-methyl-2-oxopentanoyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-(4-methyl-2-oxopentanoyl)piperidine-3-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-(4-methyl-2-oxopentanoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.760919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4677157
• LogD (pH = 7.4): 4.4677153
• Log P: 4.4677157
• 摩尔折射率: 125.9872 cm^3
• 极化性: 50.350887 Å^3
• 极化表面积: 82.27 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 4.76
• LOG S: -7.05
• 极化表面积: 82.27 Å^2