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

• ChemBase编号: 649552
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(CCc1nc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)13-25-11-9-21-20(27)17(25)12-19(26)24(3)10-8-18-22-15-6-4-5-7-16(15)23-18/h4-7,14,17H,8-13H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: BZLILEFWXRAJNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.804462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0986311
• LogD (pH = 7.4): 0.728946
• Log P: 1.0459368
• 摩尔折射率: 104.2612 cm^3
• 极化性: 41.797626 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: 0.61
• LOG S: -2.43
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7