2-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 528657
• 分子式: C19H17F3N2O3
• 平均质量: 378.3450896
• 单一同位素质量: 378.11912707
• SMILES: C(=O)(c1ncccc1O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H17F3N2O3/c20-19(21,22)14-6-1-4-12(10-14)17(26)13-5-3-9-24(11-13)18(27)16-15(25)7-2-8-23-16/h1-2,4,6-8,10,13,25H,3,5,9,11H2
• InChIKey: YLYCZTUPXRSKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC传统名: 2-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyridin-3-ol
• 别名: {1-[(3-hydroxypyridin-2-yl)carbonyl]piperidin-3-yl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 7.5227904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6428988
• LogD (pH = 7.4): 3.410205
• Log P: 3.6469564
• 摩尔折射率: 92.4005 cm^3
• 极化性: 34.006657 Å^3
• 极化表面积: 70.5 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: 1
• Log P: 3.19
• LOG S: -4.68
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3