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

• ChemBase编号: 585623
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)C(C)(C)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C(C)(C)C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H29N3O2/c1-25(2,3)24(30)28-13-7-10-19(16-28)23(29)26-20-11-6-9-17(14-20)22-15-18-8-4-5-12-21(18)27-22/h4-6,8-9,11-12,14-15,19,27H,7,10,13,16H2,1-3H3,(H,26,29)
• InChIKey: NORHRGBEBFFLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropanoyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2,2-dimethylpropanoyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(2,2-dimethylpropanoyl)-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): 4.545908
• LogD (pH = 7.4): 4.5459085
• Log P: 4.545909
• 摩尔折射率: 120.5671 cm^3
• 极化性: 48.474743 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.32
• LOG S: -6.32
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4