3-(3-benzoylpiperidine-1-carbonyl)-6-(trifluoromethyl)pyridin-2-ol

• ChemBase编号: 512579
• 分子式: C19H17F3N2O3
• 平均质量: 378.3450896
• 单一同位素质量: 378.11912707
• SMILES: c1(C(=O)N2CC(C(=O)c3ccccc3)CCC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(c1ccc(nc1O)C(F)(F)F)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H17F3N2O3/c20-19(21,22)15-9-8-14(17(26)23-15)18(27)24-10-4-7-13(11-24)16(25)12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2,(H,23,26)
• InChIKey: FMQACGAOYOEROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzoylpiperidine-1-carbonyl)-6-(trifluoromethyl)pyridin-2-ol
• IUPAC传统名: 3-(3-benzoylpiperidine-1-carbonyl)-6-(trifluoromethyl)pyridin-2-ol
• 别名: (1-{[2-hydroxy-6-(trifluoromethyl)-3-pyridinyl]carbonyl}-3-piperidinyl)(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 9.644175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.241383
• LogD (pH = 7.4): 4.238982
• Log P: 4.241414
• 摩尔折射率: 92.714 cm^3
• 极化性: 34.009125 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: 2.83
• LOG S: -4.38
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4