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

• ChemBase编号: 487658
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(N1CCN(C(c2c(cc(cc2)C)C)C(=O)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(c1ccc(cc1C)C)C(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-15-7-8-19(16(2)13-15)20(22(26)27)23-9-11-24(12-10-23)21(25)17-5-4-6-18(14-17)28-3/h4-8,13-14,20H,9-12H2,1-3H3,(H,26,27)
• InChIKey: PVUAIEXHPIKNGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3153377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7067034
• LogD (pH = 7.4): 0.5676665
• Log P: 0.70818305
• 摩尔折射率: 107.968 cm^3
• 极化性: 41.15847 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: 3.56
• LOG S: -7.1
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5