5-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]quinoxaline

• ChemBase ID: 700913
• Molecular Formular: C27H22FN3O2
• Molecular Mass: 439.4808832
• Monoisotopic Mass: 439.16960518
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C27H22FN3O2/c28-23-16-19(11-12-21(23)18-6-2-1-3-7-18)26(32)20-8-5-15-31(17-20)27(33)22-9-4-10-24-25(22)30-14-13-29-24/h1-4,6-7,9-14,16,20H,5,8,15,17H2
• InChIKey: DEYMUHAKGITKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 5-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]quinoxaline
• Synonyms: (2-fluoro-4-biphenylyl)[1-(5-quinoxalinylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.218163
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3702517
• LogD (pH = 7.4): 4.370255
• Log P: 4.3702555
• Molar Refractivity: 123.7198 cm^3
• Polarizability: 49.475918 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 4.5
• LOG S: -6.14