4-{3-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 735209
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(c1ccc(CCC(=O)N2CC(O)(CO)CCC2)cc1)NC
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CCc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C16H24N2O5S/c1-17-24(22,23)14-6-3-13(4-7-14)5-8-15(20)18-10-2-9-16(21,11-18)12-19/h3-4,6-7,17,19,21H,2,5,8-12H2,1H3
• InChIKey: JNRLNUCFDGTLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{3-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}-N-methylbenzenesulfonamide
• 别名: 4-{3-[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]-3-oxopropyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.181996
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.46519986
• LogD (pH = 7.4): -0.46582672
• Log P: -0.46519166
• 摩尔折射率: 90.3222 cm^3
• 极化性: 35.808807 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.67
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5