4-(5-methylpyridin-2-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-ol

• ChemBase编号: 375399
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-15-7-8-19(22-14-15)21(26)9-11-24(12-10-21)20(25)17-13-18(27-23-17)16-5-3-2-4-6-16/h2-8,13-14,26H,9-12H2,1H3
• InChIKey: HFKOAAUKPCIRGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-ol
• 别名: 4-(5-methyl-2-pyridinyl)-1-[(5-phenyl-3-isoxazolyl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.397559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1181712
• LogD (pH = 7.4): 2.2350278
• Log P: 2.236761
• 摩尔折射率: 101.7523 cm^3
• 极化性: 39.66141 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.29
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3