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

• ChemBase编号: 832683
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C16H20N4O4/c21-14-9-20(16(23)18-14)10-15(22)19-6-3-13(4-7-19)24-11-12-2-1-5-17-8-12/h1-2,5,8,13H,3-4,6-7,9-11H2,(H,18,21,23)
• InChIKey: MATXVOVGAWGOAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.61775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7003466
• LogD (pH = 7.4): -1.6435827
• Log P: -1.6401647
• 摩尔折射率: 84.5742 cm^3
• 极化性: 32.64176 Å^3
• 极化表面积: 91.84 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: 1
• Log P: -0.77
• LOG S: -0.98
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5