1-methyl-2-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 416236
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: c1(nc2c(n1C)cccc2)C1CN(C(=O)c2nc(sc2)SC)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H20N4OS2/c1-21-15-8-4-3-7-13(15)19-16(21)12-6-5-9-22(10-12)17(23)14-11-25-18(20-14)24-2/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3
• InChIKey: CKBGEJPRLKMUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-1,3-benzodiazole
• 别名: 1-methyl-2-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}piperidin-3-yl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5347123
• LogD (pH = 7.4): 3.6846306
• Log P: 3.6869571
• 摩尔折射率: 101.8885 cm^3
• 极化性: 40.01357 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.89
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3