4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 633464
• 分子式: C13H26N4O5S
• 平均质量: 350.43434
• 单一同位素质量: 350.16239095
• SMILES: S(=O)(=O)(N1CCN(CC2(C(=O)N(CCC2)CCOC)O)CC1)N
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C13H26N4O5S/c1-22-10-9-16-4-2-3-13(19,12(16)18)11-15-5-7-17(8-6-15)23(14,20)21/h19H,2-11H2,1H3,(H2,14,20,21)
• InChIKey: VMBHMWLZXALOQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazine-1-sulfonamide
• 别名: 4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.378984
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9112215
• LogD (pH = 7.4): -2.7131426
• Log P: -2.6218052
• 摩尔折射率: 84.9721 cm^3
• 极化性: 34.243702 Å^3
• 极化表面积: 116.41 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: -2.54
• LOG S: -0.9
• 极化表面积: 116.41 Å^2
• 可自由旋转的化学键: 5