4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{[2-(trifluoromethoxy)phenyl]methyl}piperidine

• ChemBase编号: 718297
• 分子式: C16H19F3N4O
• 平均质量: 340.3434696
• 单一同位素质量: 340.15109591
• SMILES: c1(n(cnn1)C)C1CCN(Cc2c(OC(F)(F)F)cccc2)CC1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H19F3N4O/c1-22-11-20-21-15(22)12-6-8-23(9-7-12)10-13-4-2-3-5-14(13)24-16(17,18)19/h2-5,11-12H,6-10H2,1H3
• InChIKey: KVYLWHFKOFPHSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.998704
• LogD (pH = 7.4): 2.5878222
• Log P: 2.8832755
• 摩尔折射率: 81.9756 cm^3
• 极化性: 31.190617 Å^3
• 极化表面积: 43.18 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: 2.37
• LOG S: -2.7
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5