1-methyl-4-{1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}piperidin-4-ol

• ChemBase编号: 503512
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n(ncn1)Cc1c(C)cccc1)C1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)c1ncnn1Cc1ccccc1C
• InChI: InChI=1S/C16H22N4O/c1-13-5-3-4-6-14(13)11-20-15(17-12-18-20)16(21)7-9-19(2)10-8-16/h3-6,12,21H,7-11H2,1-2H3
• InChIKey: ANPWGLBMKJRTNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}piperidin-4-ol
• IUPAC传统名: 1-methyl-4-{2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl}piperidin-4-ol
• 别名: 1-methyl-4-[1-(2-methylbenzyl)-1H-1,2,4-triazol-5-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.999472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84184384
• LogD (pH = 7.4): 0.9054299
• Log P: 1.5132507
• 摩尔折射率: 95.4231 cm^3
• 极化性: 31.833899 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 1.16
• LOG S: -1.27
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3