6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 617439
• Molecular Formular: C21H24FN5
• Molecular Mass: 365.4471632
• Monoisotopic Mass: 365.20157401
• SMILES: N1(c2ncc(C#N)cc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN5/c22-18-4-6-19(7-5-18)25-10-12-26(13-11-25)20-2-1-9-27(16-20)21-8-3-17(14-23)15-24-21/h3-8,15,20H,1-2,9-13,16H2
• InChIKey: RXGZGDJBHASLAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• Synonyms: 6-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1718955
• LogD (pH = 7.4): 2.9401758
• Log P: 3.6793218
• Molar Refractivity: 106.3601 cm^3
• Polarizability: 39.43017 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.28
• LOG S: -3.92
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 3