5-[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 390281
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c3c(nc(c2)C)ccc(c3)C)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C26H32N4O3/c1-6-26(24(32)30(15-16(2)3)25(33)28-26)19-9-11-29(12-10-19)23(31)21-14-18(5)27-22-8-7-17(4)13-20(21)22/h7-8,13-14,19H,2,6,9-12,15H2,1,3-5H3,(H,28,33)
• InChIKey: FPYMBPGVWQSOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2,6-dimethyl-4-quinolinyl)carbonyl]-4-piperidinyl}-5-ethyl-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.371613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.281087
• LogD (pH = 7.4): 3.286122
• Log P: 3.2862332
• 摩尔折射率: 127.1349 cm^3
• 极化性: 49.804214 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -6.43
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4