1-{[1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 397534
• 分子式: C17H22ClFN4O2
• 平均质量: 368.8335832
• 单一同位素质量: 368.14153186
• SMILES: c1(n(nc(n1)CCOC)c1cc(c(cc1)F)Cl)CN1CC(O)CCC1
• Canonical SMILES: COCCc1nn(c(n1)CN1CCCC(C1)O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H22ClFN4O2/c1-25-8-6-16-20-17(11-22-7-2-3-13(24)10-22)23(21-16)12-4-5-15(19)14(18)9-12/h4-5,9,13,24H,2-3,6-8,10-11H2,1H3
• InChIKey: YQAMNEMMESVUEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4199833
• LogD (pH = 7.4): 2.3118725
• Log P: 2.3513072
• 摩尔折射率: 95.7654 cm^3
• 极化性: 36.737247 Å^3
• 极化表面积: 63.41 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: 2.57
• LOG S: -3.08
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6