2-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propanoic acid

• ChemBase编号: 730919
• 分子式: C15H19F2NO3
• 平均质量: 299.3130664
• 单一同位素质量: 299.13329991
• SMILES: C1(CCN(CC1)Cc1ccc(OC(C(=O)O)C)cc1)(F)F
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C15H19F2NO3/c1-11(14(19)20)21-13-4-2-12(3-5-13)10-18-8-6-15(16,17)7-9-18/h2-5,11H,6-10H2,1H3,(H,19,20)
• InChIKey: RUIHUSKMTIWSTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propanoic acid
• IUPAC传统名: 2-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propanoic acid
• 别名: 2-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2502916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14509812
• LogD (pH = 7.4): 0.035871204
• Log P: 0.1428089
• 摩尔折射率: 73.245 cm^3
• 极化性: 28.393518 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.34
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5