1-(2-methylpropyl)-6-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 401319
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C1CN(C(=O)CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CC(CCC1=O)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C22H31N3O2/c1-13(2)11-25-12-17(6-7-20(25)26)22(27)23-10-18-8-14(3)9-19-15(4)16(5)24-21(18)19/h8-9,13,17,24H,6-7,10-12H2,1-5H3,(H,23,27)
• InChIKey: CVWJSHJIAKDVMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-6-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-6-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]piperidine-3-carboxamide
• 别名: 1-isobutyl-6-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.904732
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.177963
• LogD (pH = 7.4): 3.1779633
• Log P: 3.1779633
• 摩尔折射率: 109.2358 cm^3
• 极化性: 42.770466 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: 3.07
• LOG S: -4.52
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5