2-methoxy-5-{[3-oxo-4-(2-phenylethyl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 663015
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(=O)N(CCc2ccccc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-27-19-8-7-17(13-18(19)21(25)26)14-22-11-12-23(20(24)15-22)10-9-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,25,26)
• InChIKey: GQFFPZRKJKRMSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2076867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14079632
• LogD (pH = 7.4): -0.90625566
• Log P: 0.23080084
• 摩尔折射率: 103.4189 cm^3
• 极化性: 39.661407 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.85
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7