3-ethyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 664704
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)NCCC1CCCN(C1)C
• InChI: InChI=1S/C19H27N3O/c1-3-15-16-8-4-5-9-17(16)21-18(15)19(23)20-11-10-14-7-6-12-22(2)13-14/h4-5,8-9,14,21H,3,6-7,10-13H2,1-2H3,(H,20,23)
• InChIKey: MYEIHOZXZPZGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3-ethyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 3-ethyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.443426
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.40229115
• LogD (pH = 7.4): 0.9550262
• Log P: 2.956291
• 摩尔折射率: 95.5094 cm^3
• 极化性: 37.54319 Å^3
• 极化表面积: 48.13 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: 4.03
• LOG S: -4.93
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5