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

• ChemBase编号: 452037
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)NCC1CCCN(C1)C)c(n2C)C
• InChI: InChI=1S/C19H27N3O2/c1-13-18(16-10-15(24-4)7-8-17(16)22(13)3)19(23)20-11-14-6-5-9-21(2)12-14/h7-8,10,14H,5-6,9,11-12H2,1-4H3,(H,20,23)
• InChIKey: LKHANOSFEWESRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.629537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2156361
• LogD (pH = 7.4): 0.41496614
• Log P: 1.940854
• 摩尔折射率: 97.7995 cm^3
• 极化性: 38.10801 Å^3
• 极化表面积: 46.5 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.63
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4