2-[5-(2-chloro-4-fluorophenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 721558
• 分子式: C17H20ClFN4O2
• 平均质量: 366.8177032
• 单一同位素质量: 366.1258818
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)CC(=O)O)c1c(cc(cc1)F)Cl
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1ccc(cc1Cl)F)CC(=O)O
• InChI: InChI=1S/C17H20ClFN4O2/c1-22-6-4-11(5-7-22)8-15-20-17(23(21-15)10-16(24)25)13-3-2-12(19)9-14(13)18/h2-3,9,11H,4-8,10H2,1H3,(H,24,25)
• InChIKey: XABUHTMCUFRGFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-chloro-4-fluorophenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(2-chloro-4-fluorophenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-(2-chloro-4-fluorophenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5048559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1553947
• LogD (pH = 7.4): 0.14893596
• Log P: 0.15751855
• 摩尔折射率: 115.2687 cm^3
• 极化性: 35.947174 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.9
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5