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

• ChemBase ID: 726411
• Molecular Formular: C20H23F2N3O2
• Molecular Mass: 375.4123264
• Monoisotopic Mass: 375.17583343
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C20H23F2N3O2/c1-13-23-11-16(20(27)24-13)9-19(26)25-8-2-3-14(12-25)4-5-15-6-7-17(21)10-18(15)22/h6-7,10-11,14H,2-5,8-9,12H2,1H3,(H,23,24,27)
• InChIKey: FILSLEINAXSKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-(2-{3-[2-(2,4-difluorophenyl)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): 2.1747646
• LogD (pH = 7.4): 2.1693077
• Log P: 2.1748872
• Molar Refractivity: 97.9322 cm^3
• Polarizability: 36.882393 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: 2.92
• LOG S: -4.43
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5