1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 471835
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cc2nc(sc2)C)CCCC1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H19FN4OS/c1-11-20-13(10-25-11)9-17(24)23-7-3-2-4-16(23)18-21-14-6-5-12(19)8-15(14)22-18/h5-6,8,10,16H,2-4,7,9H2,1H3,(H,21,22)
• InChIKey: DULKOTJKFCATEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 5-fluoro-2-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.467284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5974503
• LogD (pH = 7.4): 2.706406
• Log P: 2.7080336
• 摩尔折射率: 93.2121 cm^3
• 极化性: 36.81259 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: 2.44
• LOG S: -3.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3