4-(3,5-difluoropyridine-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 669315
• Molecular Formular: C18H17F2N3O3
• Molecular Mass: 361.3426864
• Monoisotopic Mass: 361.12379786
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)ncc(cc1F)F
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C18H17F2N3O3/c1-26-14-4-2-3-12(7-14)10-22-5-6-23(11-16(22)24)18(25)17-15(20)8-13(19)9-21-17/h2-4,7-9H,5-6,10-11H2,1H3
• InChIKey: GIFBQKJXWDUVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-difluoropyridine-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(3,5-difluoropyridine-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-[(3,5-difluoro-2-pyridinyl)carbonyl]-1-(3-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.402054
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2384897
• LogD (pH = 7.4): 1.2384897
• Log P: 1.2384897
• Molar Refractivity: 89.6407 cm^3
• Polarizability: 33.558205 Å^3
• Polar Surface Area: 62.74 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: 0.03
• LOG S: -3.17
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4