[3-(2-methoxyethyl)-1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 725450
• 分子式: C14H22N2O4
• 平均质量: 282.33548
• 单一同位素质量: 282.15795719
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)onc(c1)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1onc(c1)C
• InChI: InChI=1S/C14H22N2O4/c1-11-8-12(20-15-11)13(18)16-6-3-4-14(9-16,10-17)5-7-19-2/h8,17H,3-7,9-10H2,1-2H3
• InChIKey: WRYZOGVAFUMZEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.349261
• LogD (pH = 7.4): -0.34925988
• Log P: -0.34925985
• 摩尔折射率: 74.9081 cm^3
• 极化性: 28.158152 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: -1.61
• LOG S: -1.2
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5