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

• ChemBase编号: 686403
• 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(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C20H24FN3O2/c1-14-22-12-17(20(26)23-14)11-19(25)24-10-2-3-16(13-24)5-4-15-6-8-18(21)9-7-15/h6-9,12,16H,2-5,10-11,13H2,1H3,(H,22,23,26)
• InChIKey: JZLUMFRXXJZLKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3H-pyrimidin-4-one
• 别名: 5-(2-{3-[2-(4-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): 2.032055
• LogD (pH = 7.4): 2.0266056
• Log P: 2.032185
• 摩尔折射率: 97.7158 cm^3
• 极化性: 37.156292 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