1-[3-(1,2-oxazolidin-2-yl)propanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 579670
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CCN2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)CCN1CCCO1
• InChI: InChI=1S/C15H22N4O4/c20-13(3-9-18-7-2-12-23-18)17-10-4-15(5-11-17,14(21)22)19-8-1-6-16-19/h1,6,8H,2-5,7,9-12H2,(H,21,22)
• InChIKey: JFAMTSPJGWAQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-oxazolidin-2-yl)propanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(1,2-oxazolidin-2-yl)propanoyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3-isoxazolidin-2-ylpropanoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5890658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9555607
• LogD (pH = 7.4): -4.3697267
• Log P: -1.2104697
• 摩尔折射率: 92.7851 cm^3
• 极化性: 31.816578 Å^3
• 极化表面积: 87.9 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: -0.65
• LOG S: -2.31
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5