2-{3-[(4-fluoropiperidin-1-yl)methyl]phenyl}-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 595730
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1cc(CN2CCC(CC2)F)ccc1
• Canonical SMILES: FC1CCN(CC1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccncc1
• InChI: InChI=1S/C21H21FN4O/c22-18-6-10-26(11-7-18)14-15-2-1-3-17(12-15)21-24-19(13-20(27)25-21)16-4-8-23-9-5-16/h1-5,8-9,12-13,18H,6-7,10-11,14H2,(H,24,25,27)
• InChIKey: OWFNAACKCFFIEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.924712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1802187
• LogD (pH = 7.4): 0.5771217
• Log P: 1.1507313
• 摩尔折射率: 104.1213 cm^3
• 极化性: 38.92936 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: 2.26
• LOG S: -3.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4