2-[4-(piperidin-1-ylmethyl)phenyl]-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 677836
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1ccncc1)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H22N4O/c26-20-14-19(17-8-10-22-11-9-17)23-21(24-20)18-6-4-16(5-7-18)15-25-12-2-1-3-13-25/h4-11,14H,1-3,12-13,15H2,(H,23,24,26)
• InChIKey: SGMVQLODSVHFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(piperidin-1-ylmethyl)phenyl]-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-(piperidin-1-ylmethyl)phenyl]-6-(pyridin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-[4-(piperidin-1-ylmethyl)phenyl]-6-pyridin-4-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.708199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0150217
• LogD (pH = 7.4): 0.5423184
• Log P: 1.6285149
• 摩尔折射率: 104.2311 cm^3
• 极化性: 39.257072 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4