5-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 391225
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2cc(OCCO)ccc2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C25H31N3O4/c29-15-16-32-22-8-4-7-20(17-22)18-28-13-10-21(11-14-28)25(23(30)26-24(31)27-25)12-9-19-5-2-1-3-6-19/h1-8,17,21,29H,9-16,18H2,(H2,26,27,30,31)
• InChIKey: RNQGJQWZFGTLDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.188379
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.15118614
• LogD (pH = 7.4): 1.6105833
• Log P: 2.5328534
• 摩尔折射率: 122.3619 cm^3
• 极化性: 47.643223 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.18
• LOG S: -3.96
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 9