2-methyl-5-{[3-(3-methylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}pyridine

• ChemBase编号: 390888
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N2CC(CCC2)C)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C17H21N3O3/c1-12-4-3-7-20(10-12)17(21)16-8-15(23-19-16)11-22-14-6-5-13(2)18-9-14/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3
• InChIKey: MTOPCIJBXXEEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[3-(3-methylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}pyridine
• IUPAC传统名: 2-methyl-5-{[3-(3-methylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}pyridine
• 别名: 2-methyl-5-({3-[(3-methyl-1-piperidinyl)carbonyl]-5-isoxazolyl}methoxy)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4287614
• LogD (pH = 7.4): 1.6340367
• Log P: 1.6374736
• 摩尔折射率: 86.0013 cm^3
• 极化性: 32.48418 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.66
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4