3-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione

• ChemBase编号: 607297
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1(C(=O)N(CC1=O)C)CC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: CN1CC(=O)N(C1=O)CC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-24-15-21(28)26(22(24)29)16-20(27)25-14-8-13-23(17-25,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12H,8,13-17H2,1H3
• InChIKey: XRNAYTWWOFRFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione
• 别名: 3-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.837942
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9764723
• LogD (pH = 7.4): 1.9764723
• Log P: 1.9764723
• 摩尔折射率: 120.2358 cm^3
• 极化性: 42.345287 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -4.46
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4