1-(oxan-4-yl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 640192
• 分子式: C18H22F3NO2
• 平均质量: 341.3679896
• 单一同位素质量: 341.16026361
• SMILES: C(c1cc(C(=O)C2CN(C3CCOCC3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C18H22F3NO2/c19-18(20,21)15-5-1-3-13(11-15)17(23)14-4-2-8-22(12-14)16-6-9-24-10-7-16/h1,3,5,11,14,16H,2,4,6-10,12H2
• InChIKey: SXWLYCQZIVFLAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.359745
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.11742963
• LogD (pH = 7.4): 1.5320288
• Log P: 3.0124612
• 摩尔折射率: 86.4823 cm^3
• 极化性: 32.44127 Å^3
• 极化表面积: 29.54 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: 2.82
• LOG S: -3.21
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3