N-methyl-N-[2-(methylamino)ethyl]-4-[(2-oxopiperidin-3-yl)sulfamoyl]benzamide

• ChemBase编号: 439820
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(NC1C(=O)NCCC1)c1ccc(C(=O)N(CCNC)C)cc1
• Canonical SMILES: CNCCN(C(=O)c1ccc(cc1)S(=O)(=O)NC1CCCNC1=O)C
• InChI: InChI=1S/C16H24N4O4S/c1-17-10-11-20(2)16(22)12-5-7-13(8-6-12)25(23,24)19-14-4-3-9-18-15(14)21/h5-8,14,17,19H,3-4,9-11H2,1-2H3,(H,18,21)
• InChIKey: WLGUTYYCUIPWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(methylamino)ethyl]-4-[(2-oxopiperidin-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-methyl-N-[2-(methylamino)ethyl]-4-[(2-oxopiperidin-3-yl)sulfamoyl]benzamide
• 别名: N-methyl-N-[2-(methylamino)ethyl]-4-{[(2-oxo-3-piperidinyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.03271
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.929401
• LogD (pH = 7.4): -2.865706
• Log P: -1.1865249
• 摩尔折射率: 94.7986 cm^3
• 极化性: 37.084553 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.24
• LOG S: -1.28
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6