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

• ChemBase编号: 577424
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CN(CCC1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CCCN(C1)C)C
• InChI: InChI=1S/C20H29N3O/c1-5-18-14(3)17-10-13(2)9-16(19(17)22-18)11-21-20(24)15-7-6-8-23(4)12-15/h9-10,15,22H,5-8,11-12H2,1-4H3,(H,21,24)
• InChIKey: ADOUWFMUSRFYNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.048847
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.12460307
• LogD (pH = 7.4): 1.622193
• Log P: 3.4080827
• 摩尔折射率: 100.3901 cm^3
• 极化性: 39.438583 Å^3
• 极化表面积: 48.13 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: 3.22
• LOG S: -4.34
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4