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

• ChemBase编号: 819828
• 分子式: C15H23F3N4O2
• 平均质量: 348.3639296
• 单一同位素质量: 348.17731066
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)C1OCCOC1)CC(F)(F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)C1COCCO1)CC(F)(F)F
• InChI: InChI=1S/C15H23F3N4O2/c1-21-4-2-11(3-5-21)8-13-19-14(12-9-23-6-7-24-12)22(20-13)10-15(16,17)18/h11-12H,2-10H2,1H3
• InChIKey: GNHNCZVOSIEGCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6034375
• LogD (pH = 7.4): 0.08489706
• Log P: 1.608614
• 摩尔折射率: 94.2253 cm^3
• 极化性: 30.908579 Å^3
• 极化表面积: 52.41 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: 0
• Log P: 1.54
• LOG S: -2.05
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5