4-(1H-pyrazol-1-yl)-1-(quinoxaline-6-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 555839
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2cc3nccnc3cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)nccn2)n1cccn1
• InChI: InChI=1S/C18H17N5O3/c24-16(13-2-3-14-15(12-13)20-8-7-19-14)22-10-4-18(5-11-22,17(25)26)23-9-1-6-21-23/h1-3,6-9,12H,4-5,10-11H2,(H,25,26)
• InChIKey: GITJUSZIVZUQLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-1-(quinoxaline-6-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(pyrazol-1-yl)-1-(quinoxaline-6-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-pyrazol-1-yl)-1-(quinoxalin-6-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5665908
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.404139
• LogD (pH = 7.4): -2.819344
• Log P: 0.3923597
• Molar Refractivity: 102.871 cm^3
• Polarizability: 36.143604 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.28
• LOG S: -2.83
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3