1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 338915
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c12n(ccc2ccc(c1)C(=O)NCC1(N2CCN(CC2)C)CCCCC1)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C22H32N4O/c1-24-12-14-26(15-13-24)22(9-4-3-5-10-22)17-23-21(27)19-7-6-18-8-11-25(2)20(18)16-19/h6-8,11,16H,3-5,9-10,12-15,17H2,1-2H3,(H,23,27)
• InChIKey: ZNWKVVBOBWUTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}indole-6-carboxamide
• 别名: 1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.963013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.04740017
• LogD (pH = 7.4): 1.7915591
• Log P: 2.9588037
• 摩尔折射率: 110.9893 cm^3
• 极化性: 43.85618 Å^3
• 极化表面积: 40.51 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: 2.16
• LOG S: -3.73
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 4