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

• ChemBase ID: 686403
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-(2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2351465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.032055
• LogD (pH = 7.4): 2.0266056
• Log P: 2.032185
• Molar Refractivity: 97.7158 cm^3
• Polarizability: 37.156292 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.22
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5