3-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]-1-methylpiperidine

• ChemBase编号: 390707
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(c(C2CN(CCC2)C)nnc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1C1CCCN(C1)C)C
• InChI: InChI=1S/C16H22N4O/c1-12-6-7-15(21-3)14(9-12)20-11-17-18-16(20)13-5-4-8-19(2)10-13/h6-7,9,11,13H,4-5,8,10H2,1-3H3
• InChIKey: RNAHUJZJYRBPIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.95677835
• LogD (pH = 7.4): 0.79877156
• Log P: 1.8973068
• 摩尔折射率: 95.74 cm^3
• 极化性: 32.589928 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.5
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3