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

• ChemBase编号: 672021
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: c1(nc(cs1)C)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1csc(n1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N4S/c1-12-11-22-17(18-12)21-8-4-5-13(10-21)9-16-19-14-6-2-3-7-15(14)20-16/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,19,20)
• InChIKey: RJANLWWSXRSGMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.51733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8344493
• LogD (pH = 7.4): 3.4788375
• Log P: 3.501283
• 摩尔折射率: 89.4053 cm^3
• 极化性: 35.143253 Å^3
• 极化表面积: 44.81 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: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.91
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3