1-methyl-3-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 596442
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: n1c(n(nc1c1ccccc1)C)C1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)c1nc(nn1C)c1ccccc1
• InChI: InChI=1S/C15H20N4/c1-18-10-6-9-13(11-18)15-16-14(17-19(15)2)12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3
• InChIKey: OUYOPGCBISPHRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC传统名: 1-methyl-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-methyl-3-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.31058058
• LogD (pH = 7.4): 1.419695
• Log P: 2.806624
• 摩尔折射率: 99.5596 cm^3
• 极化性: 30.073572 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: 2.47
• LOG S: -2.17
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2