5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione

• ChemBase编号: 631086
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CC1NC(=O)NC1=O
• InChI: InChI=1S/C18H21N3O4/c1-12(22)18(13-5-3-2-4-6-13)7-9-21(10-8-18)15(23)11-14-16(24)20-17(25)19-14/h2-6,14H,7-11H2,1H3,(H2,19,20,24,25)
• InChIKey: NOIIXVDVTPWXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• 别名: 5-[2-(4-acetyl-4-phenyl-1-piperidinyl)-2-oxoethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.630291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20966397
• LogD (pH = 7.4): 0.20717685
• Log P: 0.20969583
• 摩尔折射率: 89.72 cm^3
• 极化性: 34.72204 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 0.11
• LOG S: -3.11
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4