N-methyl-4-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 865823
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(c1ccc(CN2CC(N3C(=O)CCC3)CCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C17H25N3O3S/c1-18-24(22,23)16-8-6-14(7-9-16)12-19-10-2-4-15(13-19)20-11-3-5-17(20)21/h6-9,15,18H,2-5,10-13H2,1H3
• InChIKey: QLGKDUNBJVBMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzenesulfonamide
• 别名: N-methyl-4-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.176073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.156071
• LogD (pH = 7.4): 0.40906313
• Log P: 0.6824558
• 摩尔折射率: 94.0521 cm^3
• 极化性: 37.146927 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.17
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4