2-(1,4-dimethylpiperazin-2-yl)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 755635
• 分子式: C20H29FN4O
• 平均质量: 360.4688632
• 单一同位素质量: 360.23253979
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CC1N(CCN(C1)C)C)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CC1CN(C)CCN1C)F
• InChI: InChI=1S/C20H29FN4O/c1-5-18-13(2)17-9-15(21)8-14(20(17)23-18)11-22-19(26)10-16-12-24(3)6-7-25(16)4/h8-9,16,23H,5-7,10-12H2,1-4H3,(H,22,26)
• InChIKey: ASHKGAKXSBJBMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.318326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.53839016
• LogD (pH = 7.4): 1.1899953
• Log P: 2.4302278
• 摩尔折射率: 103.8417 cm^3
• 极化性: 40.65046 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: 2.15
• LOG S: -3.06
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 4