3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 329862
• 分子式: C21H23F3N2O3
• 平均质量: 408.4141296
• 单一同位素质量: 408.16607727
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1c(C)noc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O3/c1-13-18(14(2)29-25-13)9-10-19(27)26-11-3-4-16(12-26)20(28)15-5-7-17(8-6-15)21(22,23)24/h5-8,16H,3-4,9-12H2,1-2H3
• InChIKey: SXHPVECLHMPASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.354885
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2525008
• LogD (pH = 7.4): 3.2525542
• Log P: 3.252555
• 摩尔折射率: 102.7841 cm^3
• 极化性: 37.67664 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -5.06
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5