1-methyl-3-[4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 533347
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: n1(c(C2CN(CCC2)C)nnc1)c1cc(ccc1)C
• Canonical SMILES: CN1CCCC(C1)c1nncn1c1cccc(c1)C
• InChI: InChI=1S/C15H20N4/c1-12-5-3-7-14(9-12)19-11-16-17-15(19)13-6-4-8-18(2)10-13/h3,5,7,9,11,13H,4,6,8,10H2,1-2H3
• InChIKey: SZCSCNNHKPWJTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.84921145
• LogD (pH = 7.4): 0.8956998
• Log P: 2.0549781
• 摩尔折射率: 89.2768 cm^3
• 极化性: 30.084507 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: 2.68
• LOG S: -2.35
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2