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

• ChemBase编号: 417797
• 分子式: C25H36N4O6
• 平均质量: 488.57654
• 单一同位素质量: 488.26348489
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc(c(cc2)OC)OC)CC1)C)CCN1CCOCC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1
• InChI: InChI=1S/C25H36N4O6/c1-25(23(31)29(24(32)26-25)11-10-27-12-14-35-15-13-27)19-6-8-28(9-7-19)22(30)17-18-4-5-20(33-2)21(16-18)34-3/h4-5,16,19H,6-15,17H2,1-3H3,(H,26,32)
• InChIKey: KBIOZIUFTXNECX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.466915
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2450288
• LogD (pH = 7.4): 0.43035862
• Log P: 0.45162034
• 摩尔折射率: 129.6836 cm^3
• 极化性: 50.39484 Å^3
• 极化表面积: 100.65 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: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.87
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 6