4-[2-(4-fluorophenyl)piperidine-1-carbonyl]benzonitrile

• ChemBase ID: 483870
• Molecular Formular: C19H17FN2O
• Molecular Mass: 308.3494832
• Monoisotopic Mass: 308.13249139
• SMILES: N1(C(=O)c2ccc(C#N)cc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H17FN2O/c20-17-10-8-15(9-11-17)18-3-1-2-12-22(18)19(23)16-6-4-14(13-21)5-7-16/h4-11,18H,1-3,12H2
• InChIKey: IAQOASSPZQRQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-fluorophenyl)piperidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 4-[2-(4-fluorophenyl)piperidine-1-carbonyl]benzonitrile
• Synonyms: 4-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9046426
• LogD (pH = 7.4): 3.9046426
• Log P: 3.9046426
• Molar Refractivity: 87.2926 cm^3
• Polarizability: 32.711395 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.71
• LOG S: -4.03
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2