3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-5-fluorobenzonitrile

• ChemBase ID: 347034
• Molecular Formular: C17H14ClFN4O
• Molecular Mass: 344.7706632
• Monoisotopic Mass: 344.08401699
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H14ClFN4O/c18-14-1-2-16(21-11-14)22-3-5-23(6-4-22)17(24)13-7-12(10-20)8-15(19)9-13/h1-2,7-9,11H,3-6H2
• InChIKey: CLEWXRLBNDGBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-5-fluorobenzonitrile
• IUPAC Traditional name: 3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-5-fluorobenzonitrile
• Synonyms: 3-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]carbonyl}-5-fluorobenzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9568944
• LogD (pH = 7.4): 2.9886842
• Log P: 2.989106
• Molar Refractivity: 90.3778 cm^3
• Polarizability: 33.07656 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.33
• LOG S: -3.12
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 2