3-{2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 725727
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(CN(CC1)Cc1ccccc1)CO
• Canonical SMILES: OCC1CN(CCN1C(=O)CN1C(=O)CNC1=O)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O4/c22-12-14-10-19(9-13-4-2-1-3-5-13)6-7-20(14)16(24)11-21-15(23)8-18-17(21)25/h1-5,14,22H,6-12H2,(H,18,25)
• InChIKey: ZZVPRCKJMKOGJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.09202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.651652
• LogD (pH = 7.4): -1.305283
• Log P: -1.1668938
• 摩尔折射率: 90.2682 cm^3
• 极化性: 34.96073 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.22
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5