2-(2-fluoro-4-methylphenyl)-2-[4-(4-hydroxybutyl)piperazin-1-yl]acetic acid

• ChemBase编号: 580736
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: c1(C(N2CCN(CC2)CCCCO)C(=O)O)c(cc(cc1)C)F
• Canonical SMILES: OCCCCN1CCN(CC1)C(c1ccc(cc1F)C)C(=O)O
• InChI: InChI=1S/C17H25FN2O3/c1-13-4-5-14(15(18)12-13)16(17(22)23)20-9-7-19(8-10-20)6-2-3-11-21/h4-5,12,16,21H,2-3,6-11H2,1H3,(H,22,23)
• InChIKey: CJYJFISFOVWPEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.52
• LOG S: -4.93
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 87.5406 cm^3
• 极化性: 33.644 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 4.0870533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7133947
• LogD (pH = 7.4): -0.78172374
• Log P: -0.70654875