N-(1-methyl-2-oxopyrrolidin-3-yl)-3-[(piperidin-4-yl)sulfamoyl]benzamide

• ChemBase编号: 717013
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(NC1CCNCC1)c1cc(C(=O)NC2C(=O)N(CC2)C)ccc1
• Canonical SMILES: CN1CCC(C1=O)NC(=O)c1cccc(c1)S(=O)(=O)NC1CCNCC1
• InChI: InChI=1S/C17H24N4O4S/c1-21-10-7-15(17(21)23)19-16(22)12-3-2-4-14(11-12)26(24,25)20-13-5-8-18-9-6-13/h2-4,11,13,15,18,20H,5-10H2,1H3,(H,19,22)
• InChIKey: QAALUMGYBOPZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-2-oxopyrrolidin-3-yl)-3-[(piperidin-4-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(1-methyl-2-oxopyrrolidin-3-yl)-3-[(piperidin-4-yl)sulfamoyl]benzamide
• 别名: N-(1-methyl-2-oxopyrrolidin-3-yl)-3-[(piperidin-4-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.667548
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.4780116
• LogD (pH = 7.4): -3.7595654
• Log P: -1.8314788
• 摩尔折射率: 97.586 cm^3
• 极化性: 38.20043 Å^3
• 极化表面积: 107.61 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: 3
• Log P: -0.53
• LOG S: -2.83
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4