3-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 491518
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C19H23N3O4/c1-19(2)17(25)22(18(26)20-19)12-15(23)21-10-6-9-14(11-21)16(24)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,20,26)
• InChIKey: FKLJFCYULSTRHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-[2-(3-benzoyl-1-piperidinyl)-2-oxoethyl]-5,5-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.318894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8766351
• LogD (pH = 7.4): 0.87658393
• Log P: 0.87663573
• 摩尔折射率: 94.8952 cm^3
• 极化性: 36.536835 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4