5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxybenzoic acid

• ChemBase编号: 840215
• 分子式: C14H17F2NO3
• 平均质量: 285.2864864
• 单一同位素质量: 285.11764985
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(CC1)(F)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C14H17F2NO3/c1-20-12-3-2-10(8-11(12)13(18)19)9-17-6-4-14(15,16)5-7-17/h2-3,8H,4-7,9H2,1H3,(H,18,19)
• InChIKey: OPSHWNNEZKDRAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxybenzoic acid
• IUPAC传统名: 5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxybenzoic acid
• 别名: 5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.214606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2258424
• LogD (pH = 7.4): -0.3862073
• Log P: -0.2280105
• 摩尔折射率: 69.9227 cm^3
• 极化性: 26.54866 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.01
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4