1-[(2-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-one

• ChemBase ID: 858453
• Molecular Formular: C17H18FN3O
• Molecular Mass: 299.3427232
• Monoisotopic Mass: 299.14339043
• SMILES: N1(C(=O)CN(Cc2cnccc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C17H18FN3O/c18-16-6-2-1-5-15(16)12-21-9-8-20(13-17(21)22)11-14-4-3-7-19-10-14/h1-7,10H,8-9,11-13H2
• InChIKey: JPPZFYVFGZTSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
• Synonyms: 1-(2-fluorobenzyl)-4-(3-pyridinylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1462487
• LogD (pH = 7.4): 1.5039212
• Log P: 1.5110132
• Molar Refractivity: 83.004 cm^3
• Polarizability: 31.72735 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.14
• LOG S: -1.06
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4