2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyrazine

• ChemBase ID: 490278
• Molecular Formular: C18H20FN3O
• Molecular Mass: 313.3693032
• Monoisotopic Mass: 313.1590405
• SMILES: N1(C(=O)c2nccnc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C18H20FN3O/c19-16-7-5-14(6-8-16)3-4-15-2-1-11-22(13-15)18(23)17-12-20-9-10-21-17/h5-10,12,15H,1-4,11,13H2
• InChIKey: KRRVHMXROFMWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyrazine
• IUPAC Traditional name: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyrazine
• Synonyms: 2-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6027257
• LogD (pH = 7.4): 2.602726
• Log P: 2.602726
• Molar Refractivity: 86.371 cm^3
• Polarizability: 32.722443 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.4
• LOG S: -3.54
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4