4-(5-methylpyridin-2-yl)-1-[(E)-2-phenylethenesulfonyl]piperidin-4-ol

• ChemBase编号: 787884
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S(=O)(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)/C=C/c1ccccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C19H22N2O3S/c1-16-7-8-18(20-15-16)19(22)10-12-21(13-11-19)25(23,24)14-9-17-5-3-2-4-6-17/h2-9,14-15,22H,10-13H2,1H3/b14-9+
• InChIKey: FKDUKHVHDWYLEY-NTEUORMPSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[(E)-2-phenylethenesulfonyl]piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-[(E)-2-phenylethenesulfonyl]piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-{[(E)-2-phenylvinyl]sulfonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.394279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7769073
• LogD (pH = 7.4): 1.8937569
• Log P: 1.8954902
• 摩尔折射率: 98.5246 cm^3
• 极化性: 38.704834 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: 1.82
• LOG S: -3.37
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3