5-ethyl-5-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 353458
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)C/C=C/c1ccc(cc1)OC)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C24H33N3O3/c1-5-24(22(28)27(17-18(2)3)23(29)25-24)20-12-15-26(16-13-20)14-6-7-19-8-10-21(30-4)11-9-19/h6-11,20H,2,5,12-17H2,1,3-4H3,(H,25,29)/b7-6+
• InChIKey: CCYQFFQHRXMXJH-VOTSOKGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90317225
• LogD (pH = 7.4): 2.6767335
• Log P: 3.5794356
• 摩尔折射率: 120.0336 cm^3
• 极化性: 46.22828 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6