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

• ChemBase ID: 701979
• Molecular Formular: C20H24FN5O2
• Molecular Mass: 385.4352632
• Monoisotopic Mass: 385.19140325
• SMILES: c1(C(=O)N2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H24FN5O2/c21-15-3-5-16(6-4-15)24-8-10-25(11-9-24)17-2-1-7-26(13-17)20(28)18-12-22-14-23-19(18)27/h3-6,12,14,17H,1-2,7-11,13H2,(H,22,23,27)
• InChIKey: KEEXLGZTDJRMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.166282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0788853
• LogD (pH = 7.4): 0.5985284
• Log P: 0.8555861
• Molar Refractivity: 104.5444 cm^3
• Polarizability: 39.196877 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: -0.24
• LOG S: -3.12
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3