2-(3-fluoro-4-methylphenyl)-2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 587959
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: c1(C(N2CCN(Cc3cc(ccc3)C)CC2)C(=O)O)cc(c(cc1)C)F
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(c1ccc(c(c1)F)C)C(=O)O
• InChI: InChI=1S/C21H25FN2O2/c1-15-4-3-5-17(12-15)14-23-8-10-24(11-9-23)20(21(25)26)18-7-6-16(2)19(22)13-18/h3-7,12-13,20H,8-11,14H2,1-2H3,(H,25,26)
• InChIKey: UUVUUUHNERNPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methylphenyl)-2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: (3-fluoro-4-methylphenyl)({4-[(3-methylphenyl)methyl]piperazin-1-yl})acetic acid
• 别名: (3-fluoro-4-methylphenyl)[4-(3-methylbenzyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.38482004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6265749
• LogD (pH = 7.4): 1.5873393
• Log P: 1.630017
• 摩尔折射率: 101.3921 cm^3
• 极化性: 38.820473 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -6.96
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5