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

• ChemBase编号: 782172
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c1(nc(cc(=O)[nH]1)c1ccc(cc1)F)c1c(CN2CC(OC)CCC2)cccc1
• Canonical SMILES: COC1CCCN(C1)Cc1ccccc1c1nc(cc(=O)[nH]1)c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O2/c1-29-19-6-4-12-27(15-19)14-17-5-2-3-7-20(17)23-25-21(13-22(28)26-23)16-8-10-18(24)11-9-16/h2-3,5,7-11,13,19H,4,6,12,14-15H2,1H3,(H,25,26,28)
• InChIKey: AXFVOFBLIUJYOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.029014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16268593
• LogD (pH = 7.4): 1.86905
• Log P: 2.643871
• 摩尔折射率: 112.7171 cm^3
• 极化性: 42.331127 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.76
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5