5-(2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 611204
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C20H24FN3O2/c1-14-22-12-17(20(26)23-14)11-19(25)24-10-4-5-15(13-24)8-9-16-6-2-3-7-18(16)21/h2-3,6-7,12,15H,4-5,8-11,13H2,1H3,(H,22,23,26)
• InChIKey: USXZZVHMMOVVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3H-pyrimidin-4-one
• 别名: 5-(2-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0320632
• LogD (pH = 7.4): 2.0266056
• Log P: 2.032185
• 摩尔折射率: 97.7158 cm^3
• 极化性: 37.15801 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.22
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5