5-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 858776
• Molecular Formular: C21H25F2N3O2
• Molecular Mass: 389.4389064
• Monoisotopic Mass: 389.1914835
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C21H25F2N3O2/c1-13(2)19-24-11-17(20(27)25-19)21(28)26-9-3-4-14(12-26)5-6-15-7-8-16(22)10-18(15)23/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3,(H,24,25,27)
• InChIKey: WAFUWSIYOGOVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-isopropyl-3H-pyrimidin-4-one
• Synonyms: 5-({3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-isopropyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.952295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.485637
• LogD (pH = 7.4): 3.4751532
• Log P: 3.485775
• Molar Refractivity: 102.5844 cm^3
• Polarizability: 38.711044 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: -4.46
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5