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

• ChemBase编号: 368869
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(CC)C)CC1)CC)CC(=C)C
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)C1(CC)NC(=O)N(C1=O)CC(=C)C)C
• InChI: InChI=1S/C19H31N3O3/c1-6-14(5)16(23)21-10-8-15(9-11-21)19(7-2)17(24)22(12-13(3)4)18(25)20-19/h14-15H,3,6-12H2,1-2,4-5H3,(H,20,25)
• InChIKey: VAEHOPKTILIXNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.822951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3177025
• LogD (pH = 7.4): 2.317687
• Log P: 2.3177032
• 摩尔折射率: 96.7128 cm^3
• 极化性: 37.665703 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.68
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4