6-{1-[(6-phenoxypyridin-3-yl)methyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 847618
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1c(nc[nH]c1=O)C1CCN(Cc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCN(CC1)Cc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-20-12-19(23-15-24-20)17-8-10-25(11-9-17)14-16-6-7-21(22-13-16)27-18-4-2-1-3-5-18/h1-7,12-13,15,17H,8-11,14H2,(H,23,24,26)
• InChIKey: FOMBOSZXDKPPAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.458829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32030693
• LogD (pH = 7.4): 1.4492152
• Log P: 2.1841478
• 摩尔折射率: 105.2088 cm^3
• 极化性: 39.935608 Å^3
• 极化表面积: 66.82 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: 1.75
• LOG S: -3.33
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5