5-{[3-(4-benzoylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-2-methylpyridine

• ChemBase编号: 463279
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N1CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N1CCC(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H23N3O4/c1-16-7-8-19(14-24-16)29-15-20-13-21(25-30-20)23(28)26-11-9-18(10-12-26)22(27)17-5-3-2-4-6-17/h2-8,13-14,18H,9-12,15H2,1H3
• InChIKey: YHHXBZBRFIZSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-benzoylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-2-methylpyridine
• IUPAC传统名: 5-{[3-(4-benzoylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-2-methylpyridine
• 别名: {1-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-4-piperidinyl}(phenyl)methanone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -4.52
• 极化表面积: 85.53 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.309908
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0407722
• LogD (pH = 7.4): 2.2460475
• Log P: 2.2494843
• 摩尔折射率: 111.5867 cm^3
• 极化性: 42.120136 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6