5-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 720063
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C17H21N3O4/c21-15(10-14-16(22)19-17(23)18-14)20-8-6-13(7-9-20)24-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H2,18,19,22,23)
• InChIKey: HULKNCBBKVOZKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5-{2-[4-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.629846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19723128
• LogD (pH = 7.4): -0.19972095
• Log P: -0.1971994
• 摩尔折射率: 86.2791 cm^3
• 极化性: 33.499313 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.98
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5