5-{3-oxo-3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propyl}imidazolidine-2,4-dione

• ChemBase编号: 678581
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C17H22N4O4/c22-15(4-3-14-16(23)20-17(24)19-14)21-8-5-13(6-9-21)25-11-12-2-1-7-18-10-12/h1-2,7,10,13-14H,3-6,8-9,11H2,(H2,19,20,23,24)
• InChIKey: WOHHUQWLGQEZMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-oxo-3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-oxo-3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propyl}imidazolidine-2,4-dione
• 别名: 5-{3-oxo-3-[4-(3-pyridinylmethoxy)-1-piperidinyl]propyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.637322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1863912
• LogD (pH = 7.4): -1.1295147
• Log P: -1.1262106
• 摩尔折射率: 88.8772 cm^3
• 极化性: 34.46979 Å^3
• 极化表面积: 100.63 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: 2
• Log P: -0.89
• LOG S: -0.98
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6