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

• ChemBase编号: 441359
• 分子式: C17H25FN4O4S
• 平均质量: 400.4682032
• 单一同位素质量: 400.15805452
• SMILES: S(=O)(=O)(N1CCN(CC2(C(=O)N(Cc3ccc(F)cc3)CCC2)O)CC1)N
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C17H25FN4O4S/c18-15-4-2-14(3-5-15)12-21-7-1-6-17(24,16(21)23)13-20-8-10-22(11-9-20)27(19,25)26/h2-5,24H,1,6-13H2,(H2,19,25,26)
• InChIKey: UBUYNALRXLJWSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.378909
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.013242
• LogD (pH = 7.4): -0.80229205
• Log P: -0.70765465
• 摩尔折射率: 98.7576 cm^3
• 极化性: 39.098133 Å^3
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.75
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 4