2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)acetic acid

• ChemBase编号: 849952
• 分子式: C19H19ClFNO3
• 平均质量: 363.8104632
• 单一同位素质量: 363.10374937
• SMILES: N1(C(C(=O)O)c2ccc(cc2)F)CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: Fc1ccc(cc1)C(N1CCC(CC1)(O)c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C19H19ClFNO3/c20-15-5-3-14(4-6-15)19(25)9-11-22(12-10-19)17(18(23)24)13-1-7-16(21)8-2-13/h1-8,17,25H,9-12H2,(H,23,24)
• InChIKey: SAFFJXHFEVUOKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2888438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59117043
• LogD (pH = 7.4): 0.5692315
• Log P: 0.5913207
• 摩尔折射率: 93.6783 cm^3
• 极化性: 36.297737 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: 2.73
• LOG S: -6.25
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4