2-(2-chloro-4-fluorophenyl)-6-(piperidine-1-carbonyl)pyrazine

• ChemBase ID: 521765
• Molecular Formular: C16H15ClFN3O
• Molecular Mass: 319.7612032
• Monoisotopic Mass: 319.08876802
• SMILES: c1(nc(c2c(cc(cc2)F)Cl)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C16H15ClFN3O/c17-13-8-11(18)4-5-12(13)14-9-19-10-15(20-14)16(22)21-6-2-1-3-7-21/h4-5,8-10H,1-3,6-7H2
• InChIKey: BMPCJPOWHPSSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)-6-(piperidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenyl)-6-(piperidine-1-carbonyl)pyrazine
• Synonyms: 2-(2-chloro-4-fluorophenyl)-6-(piperidin-1-ylcarbonyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.851932
• LogD (pH = 7.4): 2.851932
• Log P: 2.851932
• Molar Refractivity: 82.1714 cm^3
• Polarizability: 32.364124 Å^3
• Polar Surface Area: 46.09 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: 1.95
• LOG S: -3.2
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2