5-ethyl-3-[(2E)-3-phenylprop-2-en-1-yl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 475188
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CC)C/C=C/c1ccccc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)C/C=C/c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H25N3O2/c1-2-19(16-10-12-20-13-11-16)17(23)22(18(24)21-19)14-6-9-15-7-4-3-5-8-15/h3-9,16,20H,2,10-14H2,1H3,(H,21,24)/b9-6+
• InChIKey: LJPJXYDJQHAFCX-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[(2E)-3-phenylprop-2-en-1-yl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-[(2E)-3-phenylprop-2-en-1-yl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[(2E)-3-phenylprop-2-en-1-yl]-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.801899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.84167415
• LogD (pH = 7.4): -0.17175263
• Log P: 2.2637813
• 摩尔折射率: 94.831 cm^3
• 极化性: 36.585857 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.99
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5