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

• ChemBase编号: 328476
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)C
• Canonical SMILES: O=C1NC(=O)NC1(C)C1CCN(CC1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-23(21(27)24-22(28)25-23)19-11-13-26(14-12-19)15-17-7-9-20(10-8-17)29-16-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3,(H2,24,25,27,28)
• InChIKey: MBIKGUYMFIBXGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.195274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1281649
• LogD (pH = 7.4): 1.8845099
• Log P: 2.8375862
• 摩尔折射率: 111.4622 cm^3
• 极化性: 43.333344 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.07
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6