3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 468863
• 分子式: C17H32N4O2
• 平均质量: 324.46158
• 单一同位素质量: 324.25252628
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCNCC1)C
• InChI: InChI=1S/C17H32N4O2/c1-13(2)5-8-17(14-6-9-18-10-7-14)15(22)21(16(23)19-17)12-11-20(3)4/h13-14,18H,5-12H2,1-4H3,(H,19,23)
• InChIKey: BYIRTSWTQQREEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.004461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8750715
• LogD (pH = 7.4): -2.457971
• Log P: 1.1475897
• 摩尔折射率: 91.6695 cm^3
• 极化性: 36.0558 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.24
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7