1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 250800
• 分子式: C11H15N3O3
• 平均质量: 237.2551
• 单一同位素质量: 237.11134136
• SMILES: c1([nH]c(=O)cc(n1)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C11H15N3O3/c1-7-6-9(15)13-11(12-7)14-4-2-8(3-5-14)10(16)17/h6,8H,2-5H2,1H3,(H,16,17)(H,12,13,15)
• InChIKey: ZFFCTRRQTOQPMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)piperidine-4-carboxylic acid

登记号

• MDL号: MFCD07687280
• PubChem SID: 164306710
• PubChem CID: 7063881

理论计算性质

• Acid pKa: 3.898358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5158321
• LogD (pH = 7.4): -3.0648384
• Log P: -1.2517352
• 摩尔折射率: 62.4188 cm^3
• 极化性: 22.96833 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.293

产品相关信息

• 纯度: 95%