2-{5-[1-(4-methylpiperidin-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 578556
• 分子式: C15H28N4OS
• 平均质量: 312.47402
• 单一同位素质量: 312.19838254
• SMILES: c1(nc(nn1CCO)CCSC)C(N1CCC(CC1)C)C
• Canonical SMILES: OCCn1nc(nc1C(N1CCC(CC1)C)C)CCSC
• InChI: InChI=1S/C15H28N4OS/c1-12-4-7-18(8-5-12)13(2)15-16-14(6-11-21-3)17-19(15)9-10-20/h12-13,20H,4-11H2,1-3H3
• InChIKey: WDEWORYMDJDYCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.502892
• LogD (pH = 7.4): 1.9849199
• Log P: 2.1912813
• 摩尔折射率: 101.1876 cm^3
• 极化性: 34.51066 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: 1.97
• LOG S: -2.15
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7