4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 687890
• 分子式: C18H28N4O4S
• 平均质量: 396.50432
• 单一同位素质量: 396.1831264
• SMILES: S(=O)(=O)(N1CCN(CC2(C(=O)N(CCc3ccccc3)CCC2)O)CC1)N
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)S(=O)(=O)N)CCc1ccccc1
• InChI: InChI=1S/C18H28N4O4S/c19-27(25,26)22-13-11-20(12-14-22)15-18(24)8-4-9-21(17(18)23)10-7-16-5-2-1-3-6-16/h1-3,5-6,24H,4,7-15H2,(H2,19,25,26)
• InChIKey: HPCAVYKTYDCFIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.8511121
• LogD (pH = 7.4): -0.6530328
• Log P: -0.5616954
• 摩尔折射率: 103.2962 cm^3
• 极化性: 41.19891 Å^3
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.379034
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: -0.36
• LOG S: -3.09
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2