1-(1-{5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carbonyl}piperidin-3-yl)ethan-1-one

• ChemBase编号: 334559
• 分子式: C22H33N5O4S
• 平均质量: 463.59352
• 单一同位素质量: 463.22532556
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N2CC(C(=O)C)CCC2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)N1CCCC(C1)C(=O)C)C
• InChI: InChI=1S/C22H33N5O4S/c1-14(2)10-20-23-19-12-17(24-32(30,31)25(4)5)11-18(21(19)26(20)6)22(29)27-9-7-8-16(13-27)15(3)28/h11-12,14,16,24H,7-10,13H2,1-6H3
• InChIKey: DQYKLYHYGNZFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carbonyl}piperidin-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{6-[(dimethylsulfamoyl)amino]-3-methyl-2-(2-methylpropyl)-1,3-benzodiazole-4-carbonyl}piperidin-3-yl)ethanone
• 别名: N'-{7-[(3-acetyl-1-piperidinyl)carbonyl]-2-isobutyl-1-methyl-1H-benzimidazol-5-yl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 9.444699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8288588
• LogD (pH = 7.4): 1.2458258
• Log P: 1.2594414
• 摩尔折射率: 123.9845 cm^3
• 极化性: 49.29085 Å^3
• 极化表面积: 104.61 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: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.08
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 4