N-[(5-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase编号: 764831
• 分子式: C14H24N2O5S
• 平均质量: 332.41576
• 单一同位素质量: 332.14059288
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1CC(O)(CO)CCC1)C)C
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H24N2O5S/c1-15(22(2,19)20)8-12-4-5-13(21-12)9-16-7-3-6-14(18,10-16)11-17/h4-5,17-18H,3,6-11H2,1-2H3
• InChIKey: JHEHOZZYPUPJIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[(5-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• 别名: N-[(5-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.575076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.848028
• LogD (pH = 7.4): -2.0906858
• Log P: -1.4326504
• 摩尔折射率: 82.9694 cm^3
• 极化性: 33.045586 Å^3
• 极化表面积: 94.22 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: 6
• 质子供体: 2
• Log P: -0.74
• LOG S: -1.29
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5