5-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 415592
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c3occc3)cccc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C29H33N3O4/c1-29(27(33)32(28(34)30-29)18-13-21-9-11-24(35-2)12-10-21)23-14-16-31(17-15-23)20-22-6-3-4-7-25(22)26-8-5-19-36-26/h3-12,19,23H,13-18,20H2,1-2H3,(H,30,34)
• InChIKey: TXQMOHSMLJDLLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[2-(2-furyl)benzyl]-4-piperidinyl}-3-[2-(4-methoxyphenyl)ethyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.426133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0585774
• LogD (pH = 7.4): 2.704924
• Log P: 4.1929927
• 摩尔折射率: 138.641 cm^3
• 极化性: 54.840733 Å^3
• 极化表面积: 75.02 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: 4.65
• LOG S: -5.91
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7