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

• ChemBase编号: 794869
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: C(=O)(N1CCN(C(C(=O)O)c2ccc(cc2)F)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C20H21FN2O4/c1-27-17-8-4-15(5-9-17)19(24)23-12-10-22(11-13-23)18(20(25)26)14-2-6-16(21)7-3-14/h2-9,18H,10-13H2,1H3,(H,25,26)
• InChIKey: ZVWHZGAUMWBLHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.33655 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
• Acid pKa: 1.0991981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0736823
• LogD (pH = 7.4): -0.58921605
• Log P: -0.056325693
• 摩尔折射率: 98.102 cm^3

Provided by Chembridge

• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -6.26