1-(1,2-oxazol-3-ylmethyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 583152
• 分子式: C17H17F3N2O2
• 平均质量: 338.3242896
• 单一同位素质量: 338.12421245
• SMILES: C(c1cc(C(=O)C2CN(Cc3nocc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C17H17F3N2O2/c18-17(19,20)14-5-1-3-12(9-14)16(23)13-4-2-7-22(10-13)11-15-6-8-24-21-15/h1,3,5-6,8-9,13H,2,4,7,10-11H2
• InChIKey: JMNSPQJZMLMLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2-oxazol-3-ylmethyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(1,2-oxazol-3-ylmethyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: [1-(3-isoxazolylmethyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.358196
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1437228
• LogD (pH = 7.4): 3.1654098
• Log P: 3.2217655
• 摩尔折射率: 83.5392 cm^3
• 极化性: 30.757637 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.01
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4