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

• ChemBase编号: 452463
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2cc(OCc3ccccc3)ccc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1cccc(c1)OCc1ccccc1)C
• InChI: InChI=1S/C27H35N3O3/c1-20(2)11-14-27(25(31)28-26(32)29-27)23-12-15-30(16-13-23)18-22-9-6-10-24(17-22)33-19-21-7-4-3-5-8-21/h3-10,17,20,23H,11-16,18-19H2,1-2H3,(H2,28,29,31,32)
• InChIKey: QNMJDQCSRWJALT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.190655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8625964
• LogD (pH = 7.4): 3.6245701
• Log P: 4.5457225
• 摩尔折射率: 129.7368 cm^3
• 极化性: 50.70242 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: 4.86
• LOG S: -5.43
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8