1-(3,3-dimethylbutanoyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 375477
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)CC(C)(C)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CC(C)(C)C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H31N3O2/c1-26(2,3)16-24(30)29-13-7-10-20(17-29)25(31)27-21-11-6-9-18(14-21)23-15-19-8-4-5-12-22(19)28-23/h4-6,8-9,11-12,14-15,20,28H,7,10,13,16-17H2,1-3H3,(H,27,31)
• InChIKey: LQUGDLXTKRHBOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.760926
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.478543
• LogD (pH = 7.4): 4.478543
• Log P: 4.478543
• 摩尔折射率: 125.1163 cm^3
• 极化性: 50.32143 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: 4.94
• LOG S: -7.25
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5