2-chloro-N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 566748
• 分子式: C15H22ClN3O3S
• 平均质量: 359.87148
• 单一同位素质量: 359.10704026
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2c(Cl)cccc2)CCC1)N(C)C
• Canonical SMILES: O=C(c1ccccc1Cl)NCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H22ClN3O3S/c1-18(2)23(21,22)19-9-5-6-12(11-19)10-17-15(20)13-7-3-4-8-14(13)16/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,17,20)
• InChIKey: XCBOHANCGRKZLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.607553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8937999
• LogD (pH = 7.4): 0.8938011
• Log P: 0.89380133
• 摩尔折射率: 91.4485 cm^3
• 极化性: 35.9513 Å^3
• 极化表面积: 69.72 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -4.76
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3