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

• ChemBase编号: 411392
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC(c2ccccc2)C)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C23H33N3O2/c1-5-23(21(27)26(15-17(2)3)22(28)24-23)20-11-13-25(14-12-20)16-18(4)19-9-7-6-8-10-19/h6-10,18,20H,2,5,11-16H2,1,3-4H3,(H,24,28)
• InChIKey: FCVHECJQEWSRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(2-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(2-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-[1-(2-phenylpropyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.85086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43389443
• LogD (pH = 7.4): 1.8181462
• Log P: 3.7808254
• 摩尔折射率: 112.4784 cm^3
• 极化性: 43.80501 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.41
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6