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

• ChemBase编号: 522005
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCNCC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCNCC1)C
• InChI: InChI=1S/C13H23N3O2/c1-9(2)3-6-13(10-4-7-14-8-5-10)11(17)15-12(18)16-13/h9-10,14H,3-8H2,1-2H3,(H2,15,16,17,18)
• InChIKey: HGPNSJBULQTQDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.431187
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.2234726
• LogD (pH = 7.4): -1.5523359
• Log P: 0.45892122
• 摩尔折射率: 68.7537 cm^3
• 极化性: 27.174583 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.57
• LOG S: -2.39
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4