3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 502968
• Molecular Formular: C21H20FN3O3
• Molecular Mass: 381.4002032
• Monoisotopic Mass: 381.14886974
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C21H20FN3O3/c22-16-6-8-17(9-7-16)28-14-15-4-3-10-24(13-15)20(26)18-12-23-19-5-1-2-11-25(19)21(18)27/h1-2,5-9,11-12,15H,3-4,10,13-14H2
• InChIKey: HOIQQOULDUBDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.062789
• LogD (pH = 7.4): 2.0627894
• Log P: 2.0627894
• Molar Refractivity: 103.5388 cm^3
• Polarizability: 38.559494 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -3.65
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4