N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 527284
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C23H34N4O/c1-18-16-19-6-3-4-8-22(19)27(18)15-11-24-23(28)20-7-5-12-26(17-20)21-9-13-25(2)14-10-21/h3-4,6,8,16,20-21H,5,7,9-15,17H2,1-2H3,(H,24,28)
• InChIKey: USQDVLLLBCYSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-methylindol-1-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: 1'-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.131838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.940228
• LogD (pH = 7.4): -0.77269465
• Log P: 2.1864474
• 摩尔折射率: 115.6079 cm^3
• 极化性: 45.92379 Å^3
• 极化表面积: 40.51 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.57
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 5