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

• ChemBase编号: 365541
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)OC)OC)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H33N3O4/c1-6-23(21(27)26(14-16(2)3)22(28)24-23)18-9-11-25(12-10-18)15-17-7-8-19(29-4)20(13-17)30-5/h7-8,13,18H,2,6,9-12,14-15H2,1,3-5H3,(H,24,28)
• InChIKey: RQSKXKVNZBGAQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.444926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22714014
• LogD (pH = 7.4): 2.0002146
• Log P: 2.8118486
• 摩尔折射率: 116.1782 cm^3
• 极化性: 45.23523 Å^3
• 极化表面积: 71.11 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: 2.97
• LOG S: -3.52
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5