3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 450334
• 分子式: C13H14F3NO
• 平均质量: 257.2515696
• 单一同位素质量: 257.10274873
• SMILES: C(c1ccc(C(=O)C2CNCCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCNC1
• InChI: InChI=1S/C13H14F3NO/c14-13(15,16)11-5-3-9(4-6-11)12(18)10-2-1-7-17-8-10/h3-6,10,17H,1-2,7-8H2
• InChIKey: BGUUQDKRCNYJFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: piperidin-3-yl[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.502998
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.49412757
• LogD (pH = 7.4): 0.652799
• Log P: 2.6682272
• 摩尔折射率: 62.7121 cm^3
• 极化性: 23.296108 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.49
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 2