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

• ChemBase编号: 735513
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: N1(C(=O)CCc2c(onc2C)C)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C19H23FN2O2/c1-13-17(14(2)24-21-13)10-11-19(23)22-12-4-3-5-18(22)15-6-8-16(20)9-7-15/h6-9,18H,3-5,10-12H2,1-2H3
• InChIKey: NMFDBKRRVZSWGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1687033
• LogD (pH = 7.4): 3.1687567
• Log P: 3.1687574
• 摩尔折射率: 91.4066 cm^3
• 极化性: 34.31468 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.47
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4