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

• ChemBase编号: 403601
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2cc(OCc3ccccc3)ccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C30H33N3O3/c34-28-30(32-29(35)31-28,17-14-23-8-3-1-4-9-23)26-15-18-33(19-16-26)21-25-12-7-13-27(20-25)36-22-24-10-5-2-6-11-24/h1-13,20,26H,14-19,21-22H2,(H2,31,32,34,35)
• InChIKey: HVPFIZYQIVXSET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.264813
• LogD (pH = 7.4): 4.0267825
• Log P: 4.9477916
• 摩尔折射率: 140.6822 cm^3
• 极化性: 54.77965 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 4.82
• LOG S: -6.08
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9