2-{2-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]-6-methoxyphenoxy}acetic acid

• ChemBase编号: 547475
• 分子式: C15H18ClF2NO4
• 平均质量: 349.7575264
• 单一同位素质量: 349.08924218
• SMILES: c1(c(cc(cc1OC)CN1CCC(CC1)(F)F)Cl)OCC(=O)O
• Canonical SMILES: COc1cc(CN2CCC(CC2)(F)F)cc(c1OCC(=O)O)Cl
• InChI: InChI=1S/C15H18ClF2NO4/c1-22-12-7-10(6-11(16)14(12)23-9-13(20)21)8-19-4-2-15(17,18)3-5-19/h6-7H,2-5,8-9H2,1H3,(H,20,21)
• InChIKey: OKFIOHCHVPLWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]-6-methoxyphenoxy}acetic acid
• IUPAC传统名: 2-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]-6-methoxyphenoxyacetic acid
• 别名: {2-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]-6-methoxyphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 2.8372023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.027740866
• LogD (pH = 7.4): -0.47569525
• Log P: 0.040309854
• 摩尔折射率: 80.0191 cm^3
• 极化性: 31.117146 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.92
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6