6-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 735888
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1c(nc[nH]c1=O)C1CN(Cc2c(cc(c(c2)OC)OC)F)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2nc[nH]c(=O)c2)c(cc1OC)F
• InChI: InChI=1S/C18H22FN3O3/c1-24-16-6-13(14(19)7-17(16)25-2)10-22-5-3-4-12(9-22)15-8-18(23)21-11-20-15/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,20,21,23)
• InChIKey: SETCJJONILTVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 6-[1-(2-fluoro-4,5-dimethoxybenzyl)piperidin-3-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.199551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9614892
• LogD (pH = 7.4): 0.77480394
• Log P: 1.1497867
• 摩尔折射率: 93.8554 cm^3
• 极化性: 35.241245 Å^3
• 极化表面积: 63.16 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: 1.17
• LOG S: -2.73
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5