4-[(3-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase ID: 602649
• Molecular Formular: C21H25FN6O2
• Molecular Mass: 412.4606032
• Monoisotopic Mass: 412.20230229
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1ncccn1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H25FN6O2/c22-17-4-1-3-16(13-17)15-28-8-7-23-20(30)18(28)14-19(29)26-9-11-27(12-10-26)21-24-5-2-6-25-21/h1-6,13,18H,7-12,14-15H2,(H,23,30)
• InChIKey: RKLIWPVECLBBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC Traditional name: 4-[(3-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• Synonyms: 4-(3-fluorobenzyl)-3-{2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.255638
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.33320633
• LogD (pH = 7.4): 0.829462
• Log P: 0.8414136
• Molar Refractivity: 110.9554 cm^3
• Polarizability: 41.726257 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -1.99
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5