1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 862736
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CSc1[nH]nc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c1-14-20-19(22-21-14)26-13-18(25)23-11-9-16(10-12-23)17(24)8-7-15-5-3-2-4-6-15/h2-6,16-17,24H,7-13H2,1H3,(H,20,21,22)
• InChIKey: FEMVRERLXLDHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 1-(1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidin-4-yl)-3-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6042829
• LogD (pH = 7.4): 2.5559218
• Log P: 2.6049507
• 摩尔折射率: 105.805 cm^3
• 极化性: 40.128227 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.83
• LOG S: -3.5
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7