2-(4-hydroxyphenyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]acetic acid

• ChemBase编号: 841754
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: C(=O)(N1CCN(C(C(=O)O)c2ccc(cc2)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(c1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C20H22N2O5/c1-27-17-4-2-3-15(13-17)19(24)22-11-9-21(10-12-22)18(20(25)26)14-5-7-16(23)8-6-14/h2-8,13,18,23H,9-12H2,1H3,(H,25,26)
• InChIKey: NTLJDGGZZMXPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (4-hydroxyphenyl)[4-(3-methoxybenzoyl)piperazin-1-yl]acetic acid
• 别名: (4-hydroxyphenyl)[4-(3-methoxybenzoyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.95016825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6069864
• LogD (pH = 7.4): -0.9592682
• Log P: -0.5988728
• 摩尔折射率: 99.8665 cm^3
• 极化性: 38.25921 Å^3
• 极化表面积: 90.31 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: 6
• 质子供体: 2
• Log P: 1.91
• LOG S: -5.02
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5