3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 508964
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H19N3O2/c1-14-5-6-17(21-13-14)19(24)7-9-22(10-8-19)18(23)16-4-2-3-15(11-16)12-20/h2-6,11,13,24H,7-10H2,1H3
• InChIKey: JYWJBMZVKXCNCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]benzonitrile
• 别名: 3-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.656645
• LogD (pH = 7.4): 1.7735018
• Log P: 1.7752352
• 摩尔折射率: 91.3902 cm^3
• 极化性: 34.544743 Å^3
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.12
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 2