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

• ChemBase编号: 329817
• 分子式: C19H17F3N2O3
• 平均质量: 378.3450896
• 单一同位素质量: 378.11912707
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O3/c20-19(21,22)16-7-5-13(6-8-16)17(25)14-3-1-9-23(11-14)18(26)15-4-2-10-24(27)12-15/h2,4-8,10,12,14H,1,3,9,11H2
• InChIKey: GWKHGJDIQDRSNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.350386
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6545118
• LogD (pH = 7.4): 1.6545144
• Log P: 1.6545146
• 摩尔折射率: 94.1039 cm^3
• 极化性: 33.866764 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: -4.93
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3