2-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 757432
• 分子式: C16H21ClFNO4
• 平均质量: 345.7936432
• 单一同位素质量: 345.11431406
• SMILES: c1(C(N2CCC(CC2)OCCOC)C(=O)O)cc(c(cc1)F)Cl
• Canonical SMILES: COCCOC1CCN(CC1)C(c1ccc(c(c1)Cl)F)C(=O)O
• InChI: InChI=1S/C16H21ClFNO4/c1-22-8-9-23-12-4-6-19(7-5-12)15(16(20)21)11-2-3-14(18)13(17)10-11/h2-3,10,12,15H,4-9H2,1H3,(H,20,21)
• InChIKey: UHFSGCXYTAVRAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1493759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45274463
• LogD (pH = 7.4): -0.5365776
• Log P: -0.45193958
• 摩尔折射率: 84.9708 cm^3
• 极化性: 33.11282 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: 2.19
• LOG S: -5.66
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7