3-(2-hydroxyethyl)-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 633152
• 分子式: C15H27N3O3
• 平均质量: 297.39318
• 单一同位素质量: 297.20524174
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)CCO
• Canonical SMILES: OCCN1C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1
• InChI: InChI=1S/C15H27N3O3/c1-11(2)3-6-15(12-4-7-16-8-5-12)13(20)18(9-10-19)14(21)17-15/h11-12,16,19H,3-10H2,1-2H3,(H,17,21)
• InChIKey: VRQLZOZIKJFOFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.810079
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6900082
• LogD (pH = 7.4): -2.020084
• Log P: 0.41581458
• 摩尔折射率: 79.9427 cm^3
• 极化性: 31.491812 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.37
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6