2-methyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}quinoline-4-carboxylic acid

• ChemBase ID: 457340
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: c12c(C(=O)O)cc(nc1ccc(c2)c1cc(C(N2CCCC2)C)ccc1)C
• Canonical SMILES: Cc1nc2ccc(cc2c(c1)C(=O)O)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C23H24N2O2/c1-15-12-21(23(26)27)20-14-19(8-9-22(20)24-15)18-7-5-6-17(13-18)16(2)25-10-3-4-11-25/h5-9,12-14,16H,3-4,10-11H2,1-2H3,(H,26,27)
• InChIKey: SHTKSWGYVYAMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-methyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}quinoline-4-carboxylic acid
• Synonyms: 2-methyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]quinoline-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.685037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5943545
• LogD (pH = 7.4): 1.5985986
• Log P: 1.5993621
• Molar Refractivity: 107.4657 cm^3
• Polarizability: 43.925632 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.58
• LOG S: -5.74
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4