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

• ChemBase编号: 662176
• 分子式: C19H20ClNO4
• 平均质量: 361.8194
• 单一同位素质量: 361.10808581
• SMILES: N1(C(c2cc(O)ccc2)C(=O)O)CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: OC(=O)C(c1cccc(c1)O)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClNO4/c20-15-6-4-14(5-7-15)19(25)8-10-21(11-9-19)17(18(23)24)13-2-1-3-16(22)12-13/h1-7,12,17,22,25H,8-11H2,(H,23,24)
• InChIKey: RZYXSWDCCTYSGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1704253
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.14320114
• LogD (pH = 7.4): 0.11902497
• Log P: 0.14338145
• 摩尔折射率: 95.4428 cm^3
• 极化性: 37.221325 Å^3
• 极化表面积: 81.0 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: 5
• 质子供体: 3
• Log P: 1.95
• LOG S: -4.99
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 4