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

• ChemBase编号: 700960
• 分子式: C16H21F2NO4
• 平均质量: 329.3390464
• 单一同位素质量: 329.1438646
• SMILES: c1(OC(C(=O)O)C)c(CN2CCC(CC2)(F)F)cccc1OC
• Canonical SMILES: COc1cccc(c1OC(C(=O)O)C)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C16H21F2NO4/c1-11(15(20)21)23-14-12(4-3-5-13(14)22-2)10-19-8-6-16(17,18)7-9-19/h3-5,11H,6-10H2,1-2H3,(H,20,21)
• InChIKey: WIFNVPIRUKNOGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4345891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.009808597
• LogD (pH = 7.4): -0.2782795
• Log P: 0.0075065233
• 摩尔折射率: 79.7082 cm^3
• 极化性: 30.951721 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: 0.86
• LOG S: -4.41
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6