4-methyl-2-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 865022
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2nc(cs2)C)CCC1
• Canonical SMILES: Cc1csc(n1)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H20N4S/c1-11-5-3-7-14-15(11)20-16(19-14)13-6-4-8-21(9-13)17-18-12(2)10-22-17/h3,5,7,10,13H,4,6,8-9H2,1-2H3,(H,19,20)
• InChIKey: OZLRNOLWTYCNFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.755966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1926749
• LogD (pH = 7.4): 3.8780534
• Log P: 3.9040565
• 摩尔折射率: 89.7944 cm^3
• 极化性: 35.06426 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.96
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2