2-(2-fluorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

• ChemBase编号: 577748
• 分子式: C19H20FNO3
• 平均质量: 329.3654032
• 单一同位素质量: 329.14272173
• SMILES: N1(C(c2c(F)cccc2)C(=O)O)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: Fc1ccccc1C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H20FNO3/c20-16-9-5-4-8-15(16)17(18(22)23)21-12-10-19(24,11-13-21)14-6-2-1-3-7-14/h1-9,17,24H,10-13H2,(H,22,23)
• InChIKey: URDZFZQIQIVOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• IUPAC传统名: (2-fluorophenyl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• 别名: (2-fluorophenyl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4294455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.009855919
• LogD (pH = 7.4): -0.036163773
• Log P: -0.009682846
• 摩尔折射率: 88.8735 cm^3
• 极化性: 34.39606 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -5.5
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4