N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide

• ChemBase编号: 741643
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1CCN(C(=O)C(C)C)CC1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C22H31N3O2/c1-5-19-15(4)18-12-16(6-7-20(18)24-19)13-23-21(26)17-8-10-25(11-9-17)22(27)14(2)3/h6-7,12,14,17,24H,5,8-11,13H2,1-4H3,(H,23,26)
• InChIKey: SSRQFQPNAAVQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1-isobutyrylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.903257
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2091699
• LogD (pH = 7.4): 3.2091703
• Log P: 3.2091703
• 摩尔折射率: 108.9755 cm^3
• 极化性: 42.848866 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: 3.0
• LOG S: -4.46
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5