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

• ChemBase编号: 347193
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2ccc(c3occc3)cc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C28H31N3O4/c1-30-26(32)28(29-27(30)33,18-21-5-3-6-24(17-21)34-2)23-12-14-31(15-13-23)19-20-8-10-22(11-9-20)25-7-4-16-35-25/h3-11,16-17,23H,12-15,18-19H2,1-2H3,(H,29,33)
• InChIKey: ZVKBDGGNIRDGMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.501871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78844154
• LogD (pH = 7.4): 2.4838076
• Log P: 3.836185
• 摩尔折射率: 133.8924 cm^3
• 极化性: 52.996117 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.51
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6