1-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 447325
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: N1(C(=O)Cn2c(=O)nccc2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Cn1cccnc1=O
• InChI: InChI=1S/C16H18N4O2/c21-15(12-19-9-4-8-18-16(19)22)20-10-2-1-6-14(20)13-5-3-7-17-11-13/h3-5,7-9,11,14H,1-2,6,10,12H2
• InChIKey: BTAQJTAZMRXNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrimidin-2-one
• 别名: 1-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.156897
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04399994
• LogD (pH = 7.4): 0.11164327
• Log P: 0.11259633
• 摩尔折射率: 81.9436 cm^3
• 极化性: 31.144577 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.05
• LOG S: -1.43
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3