[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-2-yl]methanol

• ChemBase编号: 514171
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C(=O)N2C(CO)CCCC2)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: OCC1CCCCN1C(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C17H21N3O4/c1-12-5-6-14(9-18-12)23-11-15-8-16(19-24-15)17(22)20-7-3-2-4-13(20)10-21/h5-6,8-9,13,21H,2-4,7,10-11H2,1H3
• InChIKey: JAWBXHBVWXXYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-2-yl]methanol
• IUPAC传统名: [1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-2-yl]methanol
• 别名: {1-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-2-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0938635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43345362
• LogD (pH = 7.4): 0.6387289
• Log P: 0.6421659
• 摩尔折射率: 87.4922 cm^3
• 极化性: 33.14182 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.38
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5