1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 606619
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: c1(c(onc1C)C)CN1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C15H24N2O4/c1-11-13(12(2)21-16-11)9-17-7-4-5-15(10-17,14(18)19)6-8-20-3/h4-10H2,1-3H3,(H,18,19)
• InChIKey: WXTFFCIPTYUTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6980476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6867883
• LogD (pH = 7.4): -1.6884894
• Log P: -1.6831392
• 摩尔折射率: 79.7937 cm^3
• 极化性: 30.306677 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: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -4.11
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6