3-(3-{[({1-[ethyl(methyl)amino]cyclohexyl}methyl)amino]methyl}-1H-indol-1-yl)propanamide

• ChemBase编号: 557364
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: n1(cc(c2c1cccc2)CNCC1(N(CC)C)CCCCC1)CCC(=O)N
• Canonical SMILES: CCN(C1(CNCc2cn(c3c2cccc3)CCC(=O)N)CCCCC1)C
• InChI: InChI=1S/C22H34N4O/c1-3-25(2)22(12-7-4-8-13-22)17-24-15-18-16-26(14-11-21(23)27)20-10-6-5-9-19(18)20/h5-6,9-10,16,24H,3-4,7-8,11-15,17H2,1-2H3,(H2,23,27)
• InChIKey: AXKCDMRLSSTFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[({1-[ethyl(methyl)amino]cyclohexyl}methyl)amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-(3-{[({1-[ethyl(methyl)amino]cyclohexyl}methyl)amino]methyl}indol-1-yl)propanamide
• 别名: 3-(3-{[({1-[ethyl(methyl)amino]cyclohexyl}methyl)amino]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.568985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2547712
• LogD (pH = 7.4): 0.12332714
• Log P: 2.8605778
• 摩尔折射率: 111.5669 cm^3
• 极化性: 44.89555 Å^3
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.8
• LOG S: -5.14
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 9