2-(3-chloro-4-methoxyphenyl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 689326
• 分子式: C19H21ClN2O4
• 平均质量: 376.83404
• 单一同位素质量: 376.11898484
• SMILES: c1(C(N2CCC(CC2)(c2cnccc2)O)C(=O)O)cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)C(N1CCC(CC1)(O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C19H21ClN2O4/c1-26-16-5-4-13(11-15(16)20)17(18(23)24)22-9-6-19(25,7-10-22)14-3-2-8-21-12-14/h2-5,8,11-12,17,25H,6-7,9-10H2,1H3,(H,23,24)
• InChIKey: PTKYCRXYQNLBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-methoxyphenyl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (3-chloro-4-methoxyphenyl)[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• 别名: (3-chloro-4-methoxyphenyl)(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.0469384
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9691972
• LogD (pH = 7.4): -0.9989627
• Log P: -0.93561435
• 摩尔折射率: 97.7682 cm^3
• 极化性: 38.27497 Å^3
• 极化表面积: 82.89 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: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -4.92
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5