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

• ChemBase编号: 775417
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)C(N(Cc2c(C(=O)O)cccc2)CC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-14-19(23)22(16-7-5-8-17(12-16)26-2)11-10-21(14)13-15-6-3-4-9-18(15)20(24)25/h3-9,12,14H,10-11,13H2,1-2H3,(H,24,25)
• InChIKey: HWRGBEOABMBFGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2103367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14516395
• LogD (pH = 7.4): -0.5746349
• Log P: 0.16777864
• 摩尔折射率: 98.3228 cm^3
• 极化性: 37.808414 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: 2.87
• LOG S: -4.24
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5