[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol

• ChemBase编号: 594212
• 分子式: C16H26N2O4
• 平均质量: 310.38864
• 单一同位素质量: 310.18925732
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)c(onc1CC)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1c(C)onc1CC
• InChI: InChI=1S/C16H26N2O4/c1-4-13-14(12(2)22-17-13)15(20)18-8-5-6-16(10-18,11-19)7-9-21-3/h19H,4-11H2,1-3H3
• InChIKey: ABMDTBDUGBBPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• 别名: [1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6308292
• LogD (pH = 7.4): 0.63083607
• Log P: 0.6308362
• 摩尔折射率: 84.8072 cm^3
• 极化性: 31.738186 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.42
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6