6-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}quinoxaline

• ChemBase ID: 388550
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N1(C(=O)c2cc3nccnc3cc2)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C24H25N3O3/c1-16(2)30-20-7-3-5-17(13-20)23(28)19-6-4-12-27(15-19)24(29)18-8-9-21-22(14-18)26-11-10-25-21/h3,5,7-11,13-14,16,19H,4,6,12,15H2,1-2H3
• InChIKey: SYILZCYHUDOOTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}quinoxaline
• IUPAC Traditional name: 6-[3-(3-isopropoxybenzoyl)piperidine-1-carbonyl]quinoxaline
• Synonyms: (3-isopropoxyphenyl)[1-(6-quinoxalinylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.242502
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.196022
• LogD (pH = 7.4): 3.1960394
• Log P: 3.1960397
• Molar Refractivity: 113.9978 cm^3
• Polarizability: 45.058372 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.45
• LOG S: -4.73
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 4