5-[hydroxy(piperidin-4-yl)methyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 243060
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: c1(c(=O)n(c(=O)n(c1)C)C)C(C1CCNCC1)O
• Canonical SMILES: OC(c1cn(C)c(=O)n(c1=O)C)C1CCNCC1
• InChI: InChI=1S/C12H19N3O3/c1-14-7-9(11(17)15(2)12(14)18)10(16)8-3-5-13-6-4-8/h7-8,10,13,16H,3-6H2,1-2H3
• InChIKey: ZTPNRIUTAPHDET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[hydroxy(piperidin-4-yl)methyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[hydroxy(piperidin-4-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 5-[hydroxy(piperidin-4-yl)methyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

登记号

• MDL号: MFCD11186080
• PubChem SID: 164298970
• PubChem CID: 43146525

理论计算性质

• Acid pKa: 14.0693445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.350067
• LogD (pH = 7.4): -3.678716
• Log P: -1.1290336
• 摩尔折射率: 66.5391 cm^3
• 极化性: 25.746782 Å^3
• 极化表面积: 72.88 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): -1.571

产品相关信息

• 纯度: 95%