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

• ChemBase编号: 332536
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H21N3O4/c1-13(22)18(14-5-3-2-4-6-14)7-9-20(10-8-18)16(24)12-21-15(23)11-19-17(21)25/h2-6H,7-12H2,1H3,(H,19,25)
• InChIKey: OGPZPTIWJGLEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• 别名: 3-[2-(4-acetyl-4-phenyl-1-piperidinyl)-2-oxoethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.862036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.01559732
• LogD (pH = 7.4): -0.015611951
• Log P: -0.015597134
• 摩尔折射率: 90.172 cm^3
• 极化性: 34.72204 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: 0.29
• LOG S: -3.26
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4