6-{1-[2-(pyridin-3-yloxy)acetyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 852495
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1c(nc[nH]c1=O)C1CN(C(=O)COc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc[nH]c(=O)c1)COc1cccnc1
• InChI: InChI=1S/C16H18N4O3/c21-15-7-14(18-11-19-15)12-3-2-6-20(9-12)16(22)10-23-13-4-1-5-17-8-13/h1,4-5,7-8,11-12H,2-3,6,9-10H2,(H,18,19,21)
• InChIKey: IXTGANFVTYOJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(pyridin-3-yloxy)acetyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[2-(pyridin-3-yloxy)acetyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 6-{1-[(pyridin-3-yloxy)acetyl]piperidin-3-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.429159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.723155
• LogD (pH = 7.4): -0.66191673
• Log P: -0.6574288
• 摩尔折射率: 84.1764 cm^3
• 极化性: 31.854067 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.2
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4