2-hydroxy-4-(methylsulfanyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butan-1-one

• ChemBase编号: 353964
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(C(=O)C(CCSC)O)CCC(CC1)OCc1cnccc1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)OCc1cccnc1)O
• InChI: InChI=1S/C16H24N2O3S/c1-22-10-6-15(19)16(20)18-8-4-14(5-9-18)21-12-13-3-2-7-17-11-13/h2-3,7,11,14-15,19H,4-6,8-10,12H2,1H3
• InChIKey: MQJKMGURUPMVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(methylsulfanyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butan-1-one
• IUPAC传统名: 2-hydroxy-4-(methylsulfanyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butan-1-one
• 别名: 4-(methylthio)-1-oxo-1-[4-(3-pyridinylmethoxy)-1-piperidinyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 13.144734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22784604
• LogD (pH = 7.4): 0.287169
• Log P: 0.28799516
• 摩尔折射率: 88.4753 cm^3
• 极化性: 34.545856 Å^3
• 极化表面积: 62.66 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: 1.07
• LOG S: -1.18
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7