1-(carbamoylmethyl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 332755
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CCCN(C1)CC(=O)N)C
• InChI: InChI=1S/C21H30N4O2/c1-4-18-14(3)17-9-13(2)8-16(20(17)24-18)10-23-21(27)15-6-5-7-25(11-15)12-19(22)26/h8-9,15,24H,4-7,10-12H2,1-3H3,(H2,22,26)(H,23,27)
• InChIKey: ZCDLXTOYIAONTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.666113
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.020921804
• LogD (pH = 7.4): 1.6581625
• Log P: 2.0791233
• 摩尔折射率: 108.2969 cm^3
• 极化性: 42.450596 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.08
• LOG S: -3.68
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 6