2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylpropyl)acetamide

• ChemBase编号: 455157
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(C)C)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCC(C)C
• InChI: InChI=1S/C20H31N3O3/c1-13(2)11-22-19(24)10-17-20(25)21-8-9-23(17)12-16-6-7-18(26-5)15(4)14(16)3/h6-7,13,17H,8-12H2,1-5H3,(H,21,25)(H,22,24)
• InChIKey: VRQJBMXHQZAHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylpropyl)acetamide
• 别名: N-isobutyl-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.196989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0096639
• LogD (pH = 7.4): 2.037653
• Log P: 2.0949948
• 摩尔折射率: 102.9732 cm^3
• 极化性: 39.845974 Å^3
• 极化表面积: 70.67 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: 1.56
• LOG S: -3.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7