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

• ChemBase编号: 643683
• 分子式: C16H26N2O5
• 平均质量: 326.38804
• 单一同位素质量: 326.18417194
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1noc(c1COC)C
• InChI: InChI=1S/C16H26N2O5/c1-12-13(9-22-3)14(17-23-12)15(20)18-7-4-5-16(10-18,11-19)6-8-21-2/h19H,4-11H2,1-3H3
• InChIKey: LDHBOBIHTSTJIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.060557213
• LogD (pH = 7.4): 0.06055722
• Log P: 0.06055723
• 摩尔折射率: 86.7839 cm^3
• 极化性: 32.548542 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.67
• LOG S: -1.46
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 7