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

• ChemBase编号: 244563
• 分子式: C12H23Cl2N3O2
• 平均质量: 312.23592
• 单一同位素质量: 311.11673235
• SMILES: N1(C(=O)NC(C1=O)(C1CNCCC1)C)C(C)C.Cl.Cl
• Canonical SMILES: CC(N1C(=O)NC(C1=O)(C)C1CCCNC1)C.Cl.Cl
• InChI: InChI=1S/C12H21N3O2.2ClH/c1-8(2)15-10(16)12(3,14-11(15)17)9-5-4-6-13-7-9;;/h8-9,13H,4-7H2,1-3H3,(H,14,17);2*1H
• InChIKey: OJKPIYNCXPBNEL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22628547
• PubChem SID: 164300473
• PubChem CID: 71757536

理论计算性质

• Acid pKa: 11.864097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8916173
• LogD (pH = 7.4): -2.3735058
• Log P: 0.19084671
• 摩尔折射率: 64.4444 cm^3
• 极化性: 25.33901 Å^3
• 极化表面积: 61.44 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): 0.423

产品相关信息

• 纯度: 95%