2-(2-chloro-4-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-6-methoxyphenoxy)acetic acid

• ChemBase编号: 635642
• 分子式: C16H22ClNO6
• 平均质量: 359.80198
• 单一同位素质量: 359.11356511
• SMILES: c1(c(cc(cc1OC)CN1CC(O)(CO)CCC1)Cl)OCC(=O)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)(O)CO)cc(c1OCC(=O)O)Cl
• InChI: InChI=1S/C16H22ClNO6/c1-23-13-6-11(5-12(17)15(13)24-8-14(20)21)7-18-4-2-3-16(22,9-18)10-19/h5-6,19,22H,2-4,7-10H2,1H3,(H,20,21)
• InChIKey: HVQXWCWNVIMMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-6-methoxyphenoxy)acetic acid
• IUPAC传统名: 2-chloro-4-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-6-methoxyphenoxyacetic acid
• 别名: (2-chloro-4-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]methyl}-6-methoxyphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 2.8368535
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.0375817
• LogD (pH = 7.4): -2.383419
• Log P: -2.033224
• 摩尔折射率: 88.1019 cm^3
• 极化性: 34.669014 Å^3
• 极化表面积: 99.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.43
• LOG S: -4.26
• 极化表面积: 99.46 Å^2
• 可自由旋转的化学键: 7