2-(dimethyl-1,2-oxazol-4-yl)-1-[2-(3-fluorophenyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 700829
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: c1(CC(=O)N2C(c3cc(F)ccc3)CCCC2)c(onc1C)C
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H21FN2O2/c1-12-16(13(2)23-20-12)11-18(22)21-9-4-3-8-17(21)14-6-5-7-15(19)10-14/h5-7,10,17H,3-4,8-9,11H2,1-2H3
• InChIKey: HDYMJHATDYRZGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[2-(3-fluorophenyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[2-(3-fluorophenyl)piperidin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-2-(3-fluorophenyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7241414
• LogD (pH = 7.4): 2.724188
• Log P: 2.7241888
• 摩尔折射率: 86.8056 cm^3
• 极化性: 32.479378 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 2.86
• LOG S: -3.95
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3