N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 691578
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)CC1N(CC(C)C)CCNC1=O)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(CCc1nc2c([nH]1)cccc2C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-14(2)13-26-11-9-22-21(28)17(26)12-19(27)25(4)10-8-18-23-16-7-5-6-15(3)20(16)24-18/h5-7,14,17H,8-13H2,1-4H3,(H,22,28)(H,23,24)
• InChIKey: CTICWERBKFQBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.311258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.739936
• LogD (pH = 7.4): 1.2381586
• Log P: 1.5593582
• 摩尔折射率: 109.3024 cm^3
• 极化性: 43.56225 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.92
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7