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

• ChemBase编号: 538846
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(C(=O)N(C(C)C)C)C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(C(C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-13(2)22(5)19(24)11-17-20(25)21-9-10-23(17)12-16-7-8-18(26-6)15(4)14(16)3/h7-8,13,17H,9-12H2,1-6H3,(H,21,25)
• InChIKey: XRILQQHYYLQLIC-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-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-isopropyl-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.208407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76562077
• LogD (pH = 7.4): 1.7908401
• Log P: 1.8477508
• 摩尔折射率: 103.2931 cm^3
• 极化性: 39.845974 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.96
• LOG S: -2.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6