2-[2-fluoro-6-(propan-2-yloxy)phenyl]-2-[4-(methoxymethyl)piperidin-1-yl]acetic acid

• ChemBase编号: 748798
• 分子式: C18H26FNO4
• 平均质量: 339.4017432
• 单一同位素质量: 339.18458654
• SMILES: c1(c(OC(C)C)cccc1F)C(N1CCC(CC1)COC)C(=O)O
• Canonical SMILES: COCC1CCN(CC1)C(c1c(F)cccc1OC(C)C)C(=O)O
• InChI: InChI=1S/C18H26FNO4/c1-12(2)24-15-6-4-5-14(19)16(15)17(18(21)22)20-9-7-13(8-10-20)11-23-3/h4-6,12-13,17H,7-11H2,1-3H3,(H,21,22)
• InChIKey: ZROGJJANNJIWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-6-(propan-2-yloxy)phenyl]-2-[4-(methoxymethyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2-fluoro-6-isopropoxyphenyl)[4-(methoxymethyl)piperidin-1-yl]acetic acid
• 别名: (2-fluoro-6-isopropoxyphenyl)[4-(methoxymethyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4763472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06870919
• LogD (pH = 7.4): 0.020924084
• Log P: 0.06908537
• 摩尔折射率: 89.5711 cm^3
• 极化性: 34.800117 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.28
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7