1-(oxane-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 584040
• 分子式: C19H22F3NO3
• 平均质量: 369.3780896
• 单一同位素质量: 369.15517823
• SMILES: N1(C(=O)C2CCOCC2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C19H22F3NO3/c20-19(21,22)16-5-1-3-14(11-16)17(24)15-4-2-8-23(12-15)18(25)13-6-9-26-10-7-13/h1,3,5,11,13,15H,2,4,6-10,12H2
• InChIKey: IAGPPNWRMQKGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxane-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(oxane-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: [1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.258781
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6991746
• LogD (pH = 7.4): 2.6991751
• Log P: 2.6991751
• 摩尔折射率: 91.0287 cm^3
• 极化性: 34.048904 Å^3
• 极化表面积: 46.61 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: 1.97
• LOG S: -3.52
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3