1-(4-methanesulfonylpiperazin-1-yl)-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 643597
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(N1CCN(C(=O)COCc2nc3c([nH]2)cc(cc3)C)CC1)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O4S/c1-12-3-4-13-14(9-12)18-15(17-13)10-24-11-16(21)19-5-7-20(8-6-19)25(2,22)23/h3-4,9H,5-8,10-11H2,1-2H3,(H,17,18)
• InChIKey: YJPGGRLTMVOCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylpiperazin-1-yl)-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-(4-methanesulfonylpiperazin-1-yl)-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: 6-methyl-2-({2-[4-(methylsulfonyl)piperazin-1-yl]-2-oxoethoxy}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.399739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.70154226
• LogD (pH = 7.4): -0.5923287
• Log P: -0.59068584
• 摩尔折射率: 92.5263 cm^3
• 极化性: 37.65319 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.98
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4