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

• ChemBase编号: 529361
• 分子式: C19H21FN4OS
• 平均质量: 372.4596432
• 单一同位素质量: 372.14201053
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cc2sc(nc2C)C)CCCC1
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C19H21FN4OS/c1-11-17(26-12(2)21-11)10-18(25)24-8-4-3-5-16(24)19-22-14-7-6-13(20)9-15(14)23-19/h6-7,9,16H,3-5,8,10H2,1-2H3,(H,22,23)
• InChIKey: ZOVNVWHYYZINMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: 2-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-2-piperidinyl}-5-fluoro-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): 2.474887
• LogD (pH = 7.4): 2.5843587
• Log P: 2.5859928
• 摩尔折射率: 97.9597 cm^3
• 极化性: 38.567745 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: 2.9
• LOG S: -4.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3