2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(hydroxymethyl)phenyl]acetic acid

• ChemBase编号: 518147
• 分子式: C20H22ClNO4
• 平均质量: 375.84598
• 单一同位素质量: 375.12373587
• SMILES: N1(C(c2cc(CO)ccc2)C(=O)O)CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: OCc1cccc(c1)C(N1CCC(CC1)(O)c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C20H22ClNO4/c21-17-6-4-16(5-7-17)20(26)8-10-22(11-9-20)18(19(24)25)15-3-1-2-14(12-15)13-23/h1-7,12,18,23,26H,8-11,13H2,(H,24,25)
• InChIKey: QFQXJMLKIUNCHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3028178
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.32175344
• LogD (pH = 7.4): -0.32928267
• Log P: -0.32173637
• 摩尔折射率: 100.2778 cm^3
• 极化性: 39.066578 Å^3
• 极化表面积: 81.0 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: 3
• Log P: 1.5
• LOG S: -5.29
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 5