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

• ChemBase编号: 538290
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(c3occc3)cccc2)CC1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCN(CC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C20H23N3O3/c1-20(18(24)21-19(25)22-20)15-8-10-23(11-9-15)13-14-5-2-3-6-16(14)17-7-4-12-26-17/h2-7,12,15H,8-11,13H2,1H3,(H2,21,22,24,25)
• InChIKey: CXKCZJIPRJQBOB-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)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[2-(2-furyl)benzyl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.206628
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0205181
• LogD (pH = 7.4): 0.62521243
• Log P: 1.866884
• 摩尔折射率: 97.9135 cm^3
• 极化性: 39.040283 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.02
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4