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

• ChemBase编号: 319105
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1(c(nnc1SCCO)CC1CCNCC1)c1ccccc1
• Canonical SMILES: OCCSc1nnc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C16H22N4OS/c21-10-11-22-16-19-18-15(12-13-6-8-17-9-7-13)20(16)14-4-2-1-3-5-14/h1-5,13,17,21H,6-12H2
• InChIKey: QBRPAHSMBZVGOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.403749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6778456
• LogD (pH = 7.4): -1.2206802
• Log P: 1.5538825
• 摩尔折射率: 102.3977 cm^3
• 极化性: 35.67637 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.32
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6