2-methoxy-5-{[2-methyl-4-(3-methylphenyl)-5-oxopiperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 622887
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc(C(=O)O)c(cc1)OC)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C21H24N2O4/c1-14-5-4-6-17(9-14)23-11-15(2)22(13-20(23)24)12-16-7-8-19(27-3)18(10-16)21(25)26/h4-10,15H,11-13H2,1-3H3,(H,25,26)
• InChIKey: YKSHNXGTBQCHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[2-methyl-4-(3-methylphenyl)-5-oxopiperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-methoxy-5-{[2-methyl-4-(3-methylphenyl)-5-oxopiperazin-1-yl]methyl}benzoic acid
• 别名: 2-methoxy-5-{[2-methyl-4-(3-methylphenyl)-5-oxo-1-piperazinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2139478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67555165
• LogD (pH = 7.4): -0.32481524
• Log P: 0.7516102
• 摩尔折射率: 103.2889 cm^3
• 极化性: 39.573204 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.32
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5