5-benzyl-5-(1-ethylpiperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 468833
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1C(=O)C(NC1=O)(C1CCN(CC1)CC)Cc1ccccc1
• Canonical SMILES: CCN1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1
• InChI: InChI=1S/C17H23N3O2/c1-2-20-10-8-14(9-11-20)17(15(21)18-16(22)19-17)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,18,19,21,22)
• InChIKey: CLDGUQDJOOQGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-(1-ethylpiperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-(1-ethylpiperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-benzyl-5-(1-ethyl-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.224216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4401201
• LogD (pH = 7.4): 0.20442216
• Log P: 1.435886
• 摩尔折射率: 85.1414 cm^3
• 极化性: 33.070686 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.35
• LOG S: -2.18
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3