4-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 442361
• 分子式: C19H17F3N2O3
• 平均质量: 378.3450896
• 单一同位素质量: 378.11912707
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O3/c20-19(21,22)16-5-3-13(4-6-16)17(25)15-2-1-9-23(12-15)18(26)14-7-10-24(27)11-8-14/h3-8,10-11,15H,1-2,9,12H2
• InChIKey: FZPNBILMJRKXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: [1-(1-oxidoisonicotinoyl)-3-piperidinyl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.35043
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6545104
• LogD (pH = 7.4): 1.6545144
• Log P: 1.6545146
• 摩尔折射率: 94.1039 cm^3
• 极化性: 33.86611 Å^3
• 极化表面积: 64.32 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.94
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3