3-[1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 771057
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: N1(C(=O)c2cc3nccnc3cc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H19N3O3/c25-20(15-6-7-18-19(12-15)23-9-8-22-18)24-10-2-5-17(13-24)14-3-1-4-16(11-14)21(26)27/h1,3-4,6-9,11-12,17H,2,5,10,13H2,(H,26,27)
• InChIKey: BOIVSHVMACHTCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(quinoxalin-6-ylcarbonyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.041489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1335958
• LogD (pH = 7.4): -0.5313013
• Log P: 2.6037967
• Molar Refractivity: 100.287 cm^3
• Polarizability: 39.280987 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -3.37
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3