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

• ChemBase ID: 687076
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H20N2O3/c25-21(17-8-9-20-16(13-17)6-2-10-23-20)24-11-3-7-19(14-24)15-4-1-5-18(12-15)22(26)27/h1-2,4-6,8-10,12-13,19H,3,7,11,14H2,(H,26,27)
• InChIKey: VDZOEBQUFWARFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3280597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9628254
• LogD (pH = 7.4): 0.30680892
• Log P: 2.8775005
• Molar Refractivity: 102.8159 cm^3
• Polarizability: 40.17073 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.04
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3