4-(5-methylpyridin-2-yl)-1-phenylmethanesulfonylpiperidin-4-ol

• ChemBase编号: 704805
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: S(=O)(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)Cc1ccccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H22N2O3S/c1-15-7-8-17(19-13-15)18(21)9-11-20(12-10-18)24(22,23)14-16-5-3-2-4-6-16/h2-8,13,21H,9-12,14H2,1H3
• InChIKey: KIYRUUCHPGTJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-phenylmethanesulfonylpiperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-phenylmethanesulfonylpiperidin-4-ol
• 别名: 1-(benzylsulfonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.394312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3180828
• LogD (pH = 7.4): 1.4349324
• Log P: 1.4366657
• 摩尔折射率: 93.3355 cm^3
• 极化性: 37.034725 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.36
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3