dimethyl({[1-methyl-2-(2-methylpropyl)-7-(3-phenylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine

• ChemBase编号: 392376
• 分子式: C26H35N5O3S
• 平均质量: 497.6528
• 单一同位素质量: 497.24606101
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N2CC(c3ccccc3)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)c1ccccc1)C
• InChI: InChI=1S/C26H35N5O3S/c1-18(2)14-24-27-23-16-21(28-35(33,34)29(3)4)15-22(25(23)30(24)5)26(32)31-13-9-12-20(17-31)19-10-7-6-8-11-19/h6-8,10-11,15-16,18,20,28H,9,12-14,17H2,1-5H3
• InChIKey: PIHRSMLEMPVKRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[1-methyl-2-(2-methylpropyl)-7-(3-phenylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine
• IUPAC传统名: dimethyl({[1-methyl-2-(2-methylpropyl)-7-(3-phenylpiperidine-1-carbonyl)-1,3-benzodiazol-5-yl]sulfamoyl})amine
• 别名: N'-{2-isobutyl-1-methyl-7-[(3-phenyl-1-piperidinyl)carbonyl]-1H-benzimidazol-5-yl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 9.444708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6193151
• LogD (pH = 7.4): 3.0363235
• Log P: 3.0499406
• 摩尔折射率: 138.9141 cm^3
• 极化性: 55.109646 Å^3
• 极化表面积: 87.54 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: 6
• 质子供体: 1
• Log P: 4.02
• LOG S: -7.37
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4