N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methylpiperazin-1-yl)propanamide

• ChemBase编号: 353307
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(N1CCN(CC1)C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(N1CCN(CC1)C)C)C
• InChI: InChI=1S/C21H32N4O/c1-6-19-15(3)18-12-14(2)11-17(20(18)23-19)13-22-21(26)16(4)25-9-7-24(5)8-10-25/h11-12,16,23H,6-10,13H2,1-5H3,(H,22,26)
• InChIKey: CSCOIEHXDDNRDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methylpiperazin-1-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methylpiperazin-1-yl)propanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methylpiperazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.827673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8945451
• LogD (pH = 7.4): 2.5990925
• Log P: 3.0729318
• 摩尔折射率: 108.7908 cm^3
• 极化性: 42.805588 Å^3
• 极化表面积: 51.37 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: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 5