5-[3-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione

• ChemBase编号: 650596
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C18H24N4O4/c23-12-14-4-2-1-3-13(14)11-21-7-9-22(10-8-21)16(24)6-5-15-17(25)20-18(26)19-15/h1-4,15,23H,5-12H2,(H2,19,20,25,26)
• InChIKey: MWJNWJGWBGHHOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[3-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
• 别名: 5-(3-{4-[2-(hydroxymethyl)benzyl]-1-piperazinyl}-3-oxopropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.638678
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0539107
• LogD (pH = 7.4): -0.87870514
• Log P: -0.7899545
• 摩尔折射率: 95.4246 cm^3
• 极化性: 36.7861 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.22
• LOG S: -2.1
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 6