N-(2-methoxyethyl)-4-[(1-methyl-6-oxopiperidin-3-yl)sulfamoyl]benzamide

• ChemBase编号: 737398
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(NC1CN(C(=O)CC1)C)c1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)S(=O)(=O)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C16H23N3O5S/c1-19-11-13(5-8-15(19)20)18-25(22,23)14-6-3-12(4-7-14)16(21)17-9-10-24-2/h3-4,6-7,13,18H,5,8-11H2,1-2H3,(H,17,21)
• InChIKey: HJLJLBLLNGDSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-[(1-methyl-6-oxopiperidin-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(2-methoxyethyl)-4-[(1-methyl-6-oxopiperidin-3-yl)sulfamoyl]benzamide
• 别名: N-(2-methoxyethyl)-4-{[(1-methyl-6-oxo-3-piperidinyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.884151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6374136
• LogD (pH = 7.4): -0.6386573
• Log P: -0.6373976
• 摩尔折射率: 92.987 cm^3
• 极化性: 36.290462 Å^3
• 极化表面积: 104.81 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: 2
• Log P: -0.31
• LOG S: -2.94
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6