2-(1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}piperidin-2-yl)ethan-1-ol

• ChemBase编号: 776081
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)c2ccc(CSc3ncccc3)cc2)C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1ccc(cc1)CSc1ccccn1
• InChI: InChI=1S/C20H24N2O2S/c23-14-11-18-5-2-4-13-22(18)20(24)17-9-7-16(8-10-17)15-25-19-6-1-3-12-21-19/h1,3,6-10,12,18,23H,2,4-5,11,13-15H2
• InChIKey: YCPXKRVIOOMMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}piperidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}piperidin-2-yl)ethanol
• 别名: 2-(1-{4-[(pyridin-2-ylthio)methyl]benzoyl}piperidin-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.923279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1736996
• LogD (pH = 7.4): 3.1768858
• Log P: 3.1769266
• 摩尔折射率: 103.477 cm^3
• 极化性: 39.53464 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.14
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6