1-(3,6-dimethylpyrazin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 694785
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc4c(nccc4)cc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O)C
• InChI: InChI=1S/C21H22N4O3/c1-14-13-23-15(2)19(24-14)25-10-7-21(8-11-25,20(26)27)28-17-5-6-18-16(12-17)4-3-9-22-18/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,26,27)
• InChIKey: LABUUKOPQTVSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,6-dimethylpyrazin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3,6-dimethylpyrazin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-(3,6-dimethylpyrazin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5159647
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.11044905
• LogD (pH = 7.4): -1.3100656
• Log P: 0.8566142
• Molar Refractivity: 103.6992 cm^3
• Polarizability: 40.91716 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.97
• LOG S: -4.1
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 4