4-(hydroxymethyl)-1-(3-methanesulfonylbenzoyl)piperidin-4-ol

• ChemBase编号: 699049
• 分子式: C14H19NO5S
• 平均质量: 313.36936
• 单一同位素质量: 313.09839371
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC(CC2)(O)CO)ccc1)C
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C14H19NO5S/c1-21(19,20)12-4-2-3-11(9-12)13(17)15-7-5-14(18,10-16)6-8-15/h2-4,9,16,18H,5-8,10H2,1H3
• InChIKey: MTYNMCOZUZRMHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.336727
• LogD (pH = 7.4): -1.3367271
• Log P: -1.3367269
• 摩尔折射率: 78.8396 cm^3
• 极化性: 30.788353 Å^3
• 极化表面积: 94.91 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: 2
• Log P: -1.94
• LOG S: 0.17
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 3