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

• ChemBase编号: 641193
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)O)c1ccc(CN2CCC(CC2)F)cc1
• Canonical SMILES: FC1CCN(CC1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccc(cc1)O
• InChI: InChI=1S/C22H22FN3O2/c23-18-9-11-26(12-10-18)14-15-1-3-17(4-2-15)22-24-20(13-21(28)25-22)16-5-7-19(27)8-6-16/h1-8,13,18,27H,9-12,14H2,(H,24,25,28)
• InChIKey: OXWKTMMIYICNEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.926874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4298798
• LogD (pH = 7.4): 1.29403
• Log P: 1.8984611
• 摩尔折射率: 108.2591 cm^3
• 极化性: 40.432056 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 3.19
• LOG S: -4.11
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4