1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 722547
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: C(=O)(N1CC(CCc2ccc(F)cc2)CCC1)Cc1onc(c1)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C19H23FN2O2/c1-14-11-18(24-21-14)12-19(23)22-10-2-3-16(13-22)5-4-15-6-8-17(20)9-7-15/h6-9,11,16H,2-5,10,12-13H2,1H3
• InChIKey: NDNCMMXTYHTPNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0482976
• LogD (pH = 7.4): 3.0483024
• Log P: 3.0483024
• 摩尔折射率: 91.0192 cm^3
• 极化性: 34.318653 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: 3.28
• LOG S: -4.41
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5