1-(3-methanesulfonylbenzoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 622116
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)ccc1)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C19H22N2O4S/c1-14-6-7-17(20-13-14)19(23)8-10-21(11-9-19)18(22)15-4-3-5-16(12-15)26(2,24)25/h3-7,12-13,23H,8-11H2,1-2H3
• InChIKey: YWYPISLPNJJWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methanesulfonylbenzoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(3-methanesulfonylbenzoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[3-(methylsulfonyl)benzoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64085746
• LogD (pH = 7.4): 0.75771403
• Log P: 0.7594475
• 摩尔折射率: 99.6722 cm^3
• 极化性: 38.718994 Å^3
• 极化表面积: 87.57 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: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.75
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 3