2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 582507
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1c([nH]c2c1cccc2C)CN(C(=O)CC1N(CC(C)(C)C)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nc2c([nH]1)c(C)ccc2)C)CC(C)(C)C
• InChI: InChI=1S/C21H31N5O2/c1-14-7-6-8-15-19(14)24-17(23-15)12-25(5)18(27)11-16-20(28)22-9-10-26(16)13-21(2,3)4/h6-8,16H,9-13H2,1-5H3,(H,22,28)(H,23,24)
• InChIKey: BMRYVNLLTZGOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.852269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3588104
• LogD (pH = 7.4): 1.443304
• Log P: 1.7003464
• 摩尔折射率: 109.0011 cm^3
• 极化性: 43.560844 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -1.39
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6