1-methyl-4-{[5-(4-methyl-1H-imidazol-5-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 748688
• 分子式: C15H21F3N6
• 平均质量: 342.3626496
• 单一同位素质量: 342.17797936
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)CC(F)(F)F)c1c(nc[nH]1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1[nH]cnc1C)CC(F)(F)F
• InChI: InChI=1S/C15H21F3N6/c1-10-13(20-9-19-10)14-21-12(22-24(14)8-15(16,17)18)7-11-3-5-23(2)6-4-11/h9,11H,3-8H2,1-2H3,(H,19,20)
• InChIKey: XUXPFSSNJZTCJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-(4-methyl-1H-imidazol-5-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-methyl-4-{[5-(5-methyl-3H-imidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-methyl-4-{[5-(4-methyl-1H-imidazol-5-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 11.848133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7949215
• LogD (pH = 7.4): 0.15898368
• Log P: 1.6899691
• 摩尔折射率: 107.0368 cm^3
• 极化性: 31.596518 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.27
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5