1-({1-[(4-methylphenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}methyl)piperidin-3-ol

• ChemBase编号: 839625
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(n(nc(n1)CCSC)Cc1ccc(cc1)C)CN1CC(O)CCC1
• Canonical SMILES: CSCCc1nn(c(n1)CN1CCCC(C1)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H28N4OS/c1-15-5-7-16(8-6-15)12-23-19(20-18(21-23)9-11-25-2)14-22-10-3-4-17(24)13-22/h5-8,17,24H,3-4,9-14H2,1-2H3
• InChIKey: TYTGMMCNJCJSHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2249405
• LogD (pH = 7.4): 3.1782665
• Log P: 3.2249737
• 摩尔折射率: 116.8681 cm^3
• 极化性: 40.34104 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.19
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7