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

• ChemBase编号: 663283
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(nc(nn1CCO)CCSC)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)CN1CCCCC1)CCSC
• InChI: InChI=1S/C19H28N4OS/c1-25-14-9-18-20-19(23(21-18)12-13-24)17-7-5-16(6-8-17)15-22-10-3-2-4-11-22/h5-8,24H,2-4,9-15H2,1H3
• InChIKey: MKUQZYMHOFXHNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18148972
• LogD (pH = 7.4): 1.3155109
• Log P: 3.2438116
• 摩尔折射率: 127.9197 cm^3
• 极化性: 41.09536 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.05
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8