N-(3-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide

• ChemBase编号: 786529
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(N1CCC(N2C(=O)CCC2)CC1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)S(=O)(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C17H23N3O4S/c1-13(21)18-14-4-2-5-16(12-14)25(23,24)19-10-7-15(8-11-19)20-9-3-6-17(20)22/h2,4-5,12,15H,3,6-11H2,1H3,(H,18,21)
• InChIKey: DPYHCMRKNGMZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide
• IUPAC传统名: N-{3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-ylsulfonyl]phenyl}acetamide
• 别名: N-(3-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.78271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25495765
• LogD (pH = 7.4): -0.25495765
• Log P: -0.2549575
• 摩尔折射率: 95.4899 cm^3
• 极化性: 36.86887 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.18
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3