5-fluoro-2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 375230
• 分子式: C17H17FN4OS
• 平均质量: 344.4064832
• 单一同位素质量: 344.1107104
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(c2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C17H17FN4OS/c1-10-19-15(9-24-10)17(23)22-6-4-11(5-7-22)16-20-13-3-2-12(18)8-14(13)21-16/h2-3,8-9,11H,4-7H2,1H3,(H,20,21)
• InChIKey: BUQNSHOBUGBYPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.831938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.049229
• LogD (pH = 7.4): 2.2571602
• Log P: 2.260673
• 摩尔折射率: 89.5707 cm^3
• 极化性: 34.783752 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2