5-benzyl-3-(3-methylbut-2-en-1-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 684550
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)CC=C(C)C
• Canonical SMILES: CC(=CCN1C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)10-13-23-18(24)20(22-19(23)25,17-8-11-21-12-9-17)14-16-6-4-3-5-7-16/h3-7,10,17,21H,8-9,11-14H2,1-2H3,(H,22,25)
• InChIKey: PPZNYUUAXVRKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-3-(3-methylbut-2-en-1-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-3-(3-methylbut-2-en-1-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-benzyl-3-(3-methylbut-2-en-1-yl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• LogD (pH = 5.5): -0.68101186
• LogD (pH = 7.4): -0.011075142
• Log P: 2.41981
• 摩尔折射率: 99.113 cm^3
• 极化性: 38.353863 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.770525
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 3.5
• LOG S: -4.68
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2