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

• ChemBase编号: 644853
• 分子式: C15H20F3N5S
• 平均质量: 359.4130096
• 单一同位素质量: 359.13915133
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)CC(F)(F)F)c1c(ncs1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1scnc1C)CC(F)(F)F
• InChI: InChI=1S/C15H20F3N5S/c1-10-13(24-9-19-10)14-20-12(21-23(14)8-15(16,17)18)7-11-3-5-22(2)6-4-11/h9,11H,3-8H2,1-2H3
• InChIKey: MEDIMXDHDBVMMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.756045
• LogD (pH = 7.4): 0.9320623
• Log P: 2.4565735
• 摩尔折射率: 109.197 cm^3
• 极化性: 32.616745 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.69
• LOG S: -3.11
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5