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

• ChemBase编号: 645524
• 分子式: C17H17FN4OS2
• 平均质量: 376.4714832
• 单一同位素质量: 376.0827814
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C17H17FN4OS2/c1-24-17-21-13(9-25-17)16(23)22-7-3-2-4-14(22)15-19-11-6-5-10(18)8-12(11)20-15/h5-6,8-9,14H,2-4,7H2,1H3,(H,19,20)
• InChIKey: NVXSGGNLZPWVOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.466992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8081052
• LogD (pH = 7.4): 3.915661
• Log P: 3.9172707
• 摩尔折射率: 96.9522 cm^3
• 极化性: 37.941998 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.5
• LOG S: -5.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2