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

• ChemBase编号: 451322
• 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(CC1)CCCc1ccccc1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C23H33N3O2/c1-4-23(21(27)26(17-18(2)3)22(28)24-23)20-12-15-25(16-13-20)14-8-11-19-9-6-5-7-10-19/h5-7,9-10,20H,2,4,8,11-17H2,1,3H3,(H,24,28)
• InChIKey: FVFCEAJIANQHNX-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-(3-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(3-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-[1-(3-phenylpropyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.820941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53711426
• LogD (pH = 7.4): 1.9693038
• Log P: 3.8604212
• 摩尔折射率: 112.6078 cm^3
• 极化性: 43.806625 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7