1-(pyrazine-2-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 600019
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc3c(nccc3)cc2)CC1)c1nccnc1
• Canonical SMILES: O=C(c1nccnc1)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C20H18N4O4/c25-18(17-13-21-8-9-23-17)24-10-5-20(6-11-24,19(26)27)28-15-3-4-16-14(12-15)2-1-7-22-16/h1-4,7-9,12-13H,5-6,10-11H2,(H,26,27)
• InChIKey: PSYADBWWNMZEHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrazine-2-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(pyrazine-2-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-(pyrazin-2-ylcarbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.092673
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.407645
• LogD (pH = 7.4): -2.6673348
• Log P: -0.6018426
• Molar Refractivity: 98.2739 cm^3
• Polarizability: 39.10743 Å^3
• Polar Surface Area: 105.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.07
• LOG S: -3.21
• Polar Surface Area: 105.51 Å^2
• Rotatable Bonds: 4