3-[1-(3-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methylpiperidine

• ChemBase编号: 400542
• 分子式: C15H19FN4
• 平均质量: 274.3365632
• 单一同位素质量: 274.15937485
• SMILES: c1(n(nc(n1)C)c1cc(F)ccc1)C1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)c1nc(nn1c1cccc(c1)F)C
• InChI: InChI=1S/C15H19FN4/c1-11-17-15(12-5-4-8-19(2)10-12)20(18-11)14-7-3-6-13(16)9-14/h3,6-7,9,12H,4-5,8,10H2,1-2H3
• InChIKey: STNLELBYSAKUSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.01982052
• LogD (pH = 7.4): 1.8113884
• Log P: 2.761831
• 摩尔折射率: 78.4476 cm^3
• 极化性: 29.702648 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.49
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2