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

• ChemBase编号: 515840
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cc2c(onc2C)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H21FN4O2/c1-11-14(12(2)26-23-11)10-18(25)24-8-4-3-5-17(24)19-21-15-7-6-13(20)9-16(15)22-19/h6-7,9,17H,3-5,8,10H2,1-2H3,(H,21,22)
• InChIKey: TXHSURDDUPZTJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: 2-{1-[(3,5-dimethyl-4-isoxazolyl)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): 2.1265292
• LogD (pH = 7.4): 2.2341917
• Log P: 2.2358027
• 摩尔折射率: 95.1182 cm^3
• 极化性: 36.787323 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.8
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3