N,N-dimethyl-3-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 822760
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N1CC(N2C(=O)CCC2)CCC1)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O4S/c1-19(2)18(23)14-6-3-8-16(12-14)26(24,25)20-10-4-7-15(13-20)21-11-5-9-17(21)22/h3,6,8,12,15H,4-5,7,9-11,13H2,1-2H3
• InChIKey: XUMKXVIYCUIGMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26272732
• LogD (pH = 7.4): 0.2627275
• Log P: 0.2627275
• 摩尔折射率: 99.2779 cm^3
• 极化性: 38.501724 Å^3
• 极化表面积: 78.0 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: 0
• Log P: 0.06
• LOG S: -3.33
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3