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

• ChemBase编号: 366475
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(CC(=O)N2CC(CCc3ccc(F)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H25FN2O2/c1-14-19(15(2)25-22-14)12-20(24)23-11-3-4-17(13-23)6-5-16-7-9-18(21)10-8-16/h7-10,17H,3-6,11-13H2,1-2H3
• InChIKey: QKYPUWZLVWGZLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.327815
• LogD (pH = 7.4): 3.327862
• Log P: 3.3278627
• 摩尔折射率: 96.2914 cm^3
• 极化性: 36.077953 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.91
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5