N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide

• ChemBase编号: 622494
• 分子式: C17H27N3O5S
• 平均质量: 385.47838
• 单一同位素质量: 385.16714198
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2c(c(OC)ccc2)OC)CCC1)N(C)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H27N3O5S/c1-19(2)26(22,23)20-10-6-7-13(12-20)11-18-17(21)14-8-5-9-15(24-3)16(14)25-4/h5,8-9,13H,6-7,10-12H2,1-4H3,(H,18,21)
• InChIKey: GDMMCFHLUKVCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide
• IUPAC传统名: N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide
• 别名: N-({1-[(dimethylamino)sulfonyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.821169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.025587315
• LogD (pH = 7.4): -0.025586037
• Log P: -0.025585873
• 摩尔折射率: 99.5701 cm^3
• 极化性: 39.11049 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.71
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5