5-methoxy-2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyridin-4-ol

• ChemBase编号: 615433
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2ncc(c(c2)O)OC)CCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C20H24N2O3S/c1-25-19-11-21-16(10-18(19)23)13-22-9-3-4-15(12-22)20(24)14-5-7-17(26-2)8-6-14/h5-8,10-11,15H,3-4,9,12-13H2,1-2H3,(H,21,23)
• InChIKey: DDSOUKJTRHCDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyridin-4-ol
• IUPAC传统名: 5-methoxy-2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyridin-4-ol
• 别名: {1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 10.418502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2161887
• LogD (pH = 7.4): 2.8989186
• Log P: 2.9286797
• 摩尔折射率: 105.1696 cm^3
• 极化性: 40.768013 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.92
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6