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

• ChemBase编号: 724457
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C(C(=O)N(C1CCCCC1)C)C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C23H35N3O3/c1-16-17(2)21(29-4)11-10-18(16)15-26-13-12-24-23(28)20(26)14-22(27)25(3)19-8-6-5-7-9-19/h10-11,19-20H,5-9,12-15H2,1-4H3,(H,24,28)
• InChIKey: OQARWXCTXHNJAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.238837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7915083
• LogD (pH = 7.4): 2.8167288
• Log P: 2.8736384
• 摩尔折射率: 115.1399 cm^3
• 极化性: 44.640602 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: 4.13
• LOG S: -1.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5