5-methyl-5-(piperidin-3-yl)imidazolidine-2,4-dione hydrochloride

• ChemBase编号: 286540
• 分子式: C9H16ClN3O2
• 平均质量: 233.69524
• 单一同位素质量: 233.09310445
• SMILES: N1C(=O)C(NC1=O)(C1CNCCC1)C.Cl
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCCNC1.Cl
• InChI: InChI=1S/C9H15N3O2.ClH/c1-9(6-3-2-4-10-5-6)7(13)11-8(14)12-9;/h6,10H,2-5H2,1H3,(H2,11,12,13,14);1H
• InChIKey: LTHITZSUSUDWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(piperidin-3-yl)imidazolidine-2,4-dione hydrochloride
• IUPAC传统名: 5-methyl-5-(piperidin-3-yl)imidazolidine-2,4-dione hydrochloride
• 别名: 5-methyl-5-(piperidin-3-yl)imidazolidine-2,4-dione hydrochloride

登记号

• MDL号: MFCD22056492
• PubChem SID: 180672071
• PubChem CID: 72156090

理论计算性质

• Acid pKa: 9.889907
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.8885522
• LogD (pH = 7.4): -3.3681152
• Log P: -1.3350213
• 摩尔折射率: 50.3803 cm^3
• 极化性: 19.84267 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 275 - 277°C
• 疏水性(logP): -1.041

产品相关信息

• 纯度: 95%