4-(3,3-diphenylpiperidine-1-carbonyl)-1-methylimidazolidin-2-one

• ChemBase编号: 383044
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)C1NC(=O)N(C1)C
• InChI: InChI=1S/C22H25N3O2/c1-24-15-19(23-21(24)27)20(26)25-14-8-13-22(16-25,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19H,8,13-16H2,1H3,(H,23,27)
• InChIKey: VLFOWDKDYOGEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-diphenylpiperidine-1-carbonyl)-1-methylimidazolidin-2-one
• IUPAC传统名: 4-(3,3-diphenylpiperidine-1-carbonyl)-1-methylimidazolidin-2-one
• 别名: 4-[(3,3-diphenylpiperidin-1-yl)carbonyl]-1-methylimidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.704813
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3269663
• LogD (pH = 7.4): 2.326966
• Log P: 2.3269663
• 摩尔折射率: 115.0053 cm^3
• 极化性: 40.428997 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3