3,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 353212
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C18H25N3O/c1-12-6-7-16-15(9-12)13(2)17(20-16)18(22)19-10-14-5-4-8-21(3)11-14/h6-7,9,14,20H,4-5,8,10-11H2,1-3H3,(H,19,22)
• InChIKey: OOZNGGDRTZEAMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787388
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.5740762
• LogD (pH = 7.4): 1.0236638
• Log P: 2.6221316
• 摩尔折射率: 91.2498 cm^3
• 极化性: 35.61652 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.42
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3