2-(2-fluoro-3-methylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 458427
• 分子式: C17H24FNO4
• 平均质量: 325.3751632
• 单一同位素质量: 325.16893647
• SMILES: c1(C(N2CCC(CC2)OCCOC)C(=O)O)c(c(ccc1)C)F
• Canonical SMILES: COCCOC1CCN(CC1)C(c1cccc(c1F)C)C(=O)O
• InChI: InChI=1S/C17H24FNO4/c1-12-4-3-5-14(15(12)18)16(17(20)21)19-8-6-13(7-9-19)23-11-10-22-2/h3-5,13,16H,6-11H2,1-2H3,(H,20,21)
• InChIKey: LGJAISVXYNAVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-3-methylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid
• IUPAC传统名: (2-fluoro-3-methylphenyl)[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid
• 别名: (2-fluoro-3-methylphenyl)[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4331256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55133
• LogD (pH = 7.4): -0.567513
• Log P: -0.5512518
• 摩尔折射率: 85.2072 cm^3
• 极化性: 32.91245 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: 1.95
• LOG S: -5.31
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7