1-(dimethyl-1,3-oxazole-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 533951
• 分子式: C15H22N2O5
• 平均质量: 310.34558
• 单一同位素质量: 310.15287181
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)c(nc(o1)C)C
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1oc(nc1C)C)C(=O)O
• InChI: InChI=1S/C15H22N2O5/c1-10-12(22-11(2)16-10)13(18)17-7-4-5-15(9-17,14(19)20)6-8-21-3/h4-9H2,1-3H3,(H,19,20)
• InChIKey: REIYGVILYOMYGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3492465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3550078
• LogD (pH = 7.4): -3.1030025
• Log P: -0.17638539
• 摩尔折射率: 78.5587 cm^3
• 极化性: 29.877256 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: -1.31
• LOG S: -1.66
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 5