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

• ChemBase编号: 669355
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)CCN2OCCC2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)CCN1CCCO1)C(=O)O
• InChI: InChI=1S/C16H24N4O4/c1-13-11-17-20(12-13)16(15(22)23)4-8-18(9-5-16)14(21)3-7-19-6-2-10-24-19/h11-12H,2-10H2,1H3,(H,22,23)
• InChIKey: LTSBZJLXFMXIEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.671644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3532712
• LogD (pH = 7.4): -3.82446
• Log P: -0.6726483
• 摩尔折射率: 97.8263 cm^3
• 极化性: 33.57032 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: -0.19
• LOG S: -2.8
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5