4-[4-(4-hydroxyphenyl)benzoyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 526514
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)O)cc2)CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1ccc(cc1)c1ccc(cc1)O
• InChI: InChI=1S/C19H20N2O4/c1-20-10-11-21(12-17(20)19(24)25)18(23)15-4-2-13(3-5-15)14-6-8-16(22)9-7-14/h2-9,17,22H,10-12H2,1H3,(H,24,25)
• InChIKey: KABNSZYXTZVNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-hydroxyphenyl)benzoyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[4-(4-hydroxyphenyl)benzoyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(4'-hydroxybiphenyl-4-yl)carbonyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.490221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.485944
• LogD (pH = 7.4): -0.7153229
• Log P: -0.48290396
• 摩尔折射率: 93.9269 cm^3
• 极化性: 37.059814 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -3.97
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3