1-(2-methoxy-4-methylbenzenesulfonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 704511
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)OC)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H24N2O4S/c1-14-4-6-17(16(12-14)25-3)26(23,24)21-10-8-19(22,9-11-21)18-7-5-15(2)13-20-18/h4-7,12-13,22H,8-11H2,1-3H3
• InChIKey: OXRXGGPHNAYCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-methylbenzenesulfonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-methoxy-4-methylbenzenesulfonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(2-methoxy-4-methylphenyl)sulfonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.394278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9116967
• LogD (pH = 7.4): 2.0285463
• Log P: 2.0302796
• 摩尔折射率: 100.2525 cm^3
• 极化性: 39.458294 Å^3
• 极化表面积: 79.73 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: 2.25
• LOG S: -3.87
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3