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

• ChemBase ID: 501082
• Molecular Formular: C20H19FN2O
• Molecular Mass: 322.3760632
• Monoisotopic Mass: 322.14814146
• SMILES: C(=O)(N1CCC(Cc2c(F)cccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H19FN2O/c21-19-8-4-2-5-16(19)13-15-9-11-23(12-10-15)20(24)18-7-3-1-6-17(18)14-22/h1-8,15H,9-13H2
• InChIKey: GCGUSICXWLOUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.985794
• LogD (pH = 7.4): 3.9857943
• Log P: 3.9857943
• Molar Refractivity: 92.2544 cm^3
• Polarizability: 34.482826 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.69
• LOG S: -4.11
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3