2-(4-cyclohexylpiperazin-1-yl)-2-[4-fluoro-3-(hydroxymethyl)phenyl]acetic acid

• ChemBase编号: 604553
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: c1(C(N2CCN(CC2)C2CCCCC2)C(=O)O)cc(c(cc1)F)CO
• Canonical SMILES: OCc1cc(ccc1F)C(N1CCN(CC1)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H27FN2O3/c20-17-7-6-14(12-15(17)13-23)18(19(24)25)22-10-8-21(9-11-22)16-4-2-1-3-5-16/h6-7,12,16,18,23H,1-5,8-11,13H2,(H,24,25)
• InChIKey: WCBCULNHAFSZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexylpiperazin-1-yl)-2-[4-fluoro-3-(hydroxymethyl)phenyl]acetic acid
• IUPAC传统名: (4-cyclohexylpiperazin-1-yl)[4-fluoro-3-(hydroxymethyl)phenyl]acetic acid
• 别名: (4-cyclohexylpiperazin-1-yl)[4-fluoro-3-(hydroxymethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9997988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11225781
• LogD (pH = 7.4): -0.11148514
• Log P: -0.10492177
• 摩尔折射率: 94.5272 cm^3
• 极化性: 36.662407 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 2.04
• LOG S: -5.57
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5