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

• ChemBase编号: 352574
• 分子式: C24H33N3O5
• 平均质量: 443.53592
• 单一同位素质量: 443.24202117
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(ccc(c2)OC)OC)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C24H33N3O5/c1-6-24(22(29)27(15-16(2)3)23(30)25-24)18-9-11-26(12-10-18)21(28)14-17-13-19(31-4)7-8-20(17)32-5/h7-8,13,18H,2,6,9-12,14-15H2,1,3-5H3,(H,25,30)
• InChIKey: SVZJZDMIAVCQLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.293458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.148609
• LogD (pH = 7.4): 2.1485548
• Log P: 2.1486099
• 摩尔折射率: 120.5587 cm^3
• 极化性: 46.781513 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.41
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5