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

• ChemBase编号: 691734
• 分子式: C16H24N2O5
• 平均质量: 324.37216
• 单一同位素质量: 324.16852188
• SMILES: c1(CC(=O)N2CC(C(=O)O)(CCC2)CCOC)c(onc1C)C
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)Cc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C16H24N2O5/c1-11-13(12(2)23-17-11)9-14(19)18-7-4-5-16(10-18,15(20)21)6-8-22-3/h4-10H2,1-3H3,(H,20,21)
• InChIKey: TWQDVIKTZMRMFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.490041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66704494
• LogD (pH = 7.4): -2.434755
• Log P: 0.38292947
• 摩尔折射率: 84.1742 cm^3
• 极化性: 31.892881 Å^3
• 极化表面积: 92.87 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: 0.43
• LOG S: -1.93
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 6