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

• ChemBase编号: 678709
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C22H23N3O3/c26-19-14-23-21(28)25(19)15-20(27)24-13-7-12-22(16-24,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11H,7,12-16H2,(H,23,28)
• InChIKey: WPAJSDJCCVECBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.143658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.752796
• LogD (pH = 7.4): 1.7527884
• Log P: 1.7527962
• 摩尔折射率: 115.3391 cm^3
• 极化性: 40.505386 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.4
• LOG S: -4.17
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4