5-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 854176
• Molecular Formular: C20H24FN5O2
• Molecular Mass: 385.4352632
• Monoisotopic Mass: 385.19140325
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H24FN5O2/c21-17-5-1-2-6-18(17)25-10-8-24(9-11-25)15-4-3-7-26(13-15)20(28)16-12-22-14-23-19(16)27/h1-2,5-6,12,14-15H,3-4,7-11,13H2,(H,22,23,27)
• InChIKey: XUWATUWKULYQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.158361
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6727575
• LogD (pH = 7.4): 0.8136961
• Log P: 0.9444831
• Molar Refractivity: 104.5444 cm^3
• Polarizability: 39.198135 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.04
• LOG S: -3.35
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3