3-(2-methoxyethyl)-1-(4-methylquinolin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 525796
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1cc(C)c2c(n1)cccc2)C(=O)O
• InChI: InChI=1S/C19H24N2O3/c1-14-12-17(20-16-7-4-3-6-15(14)16)21-10-5-8-19(13-21,18(22)23)9-11-24-2/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: LBRNVBDBMHIUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-(4-methylquinolin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-(4-methylquinolin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-(4-methylquinolin-2-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.435077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9315453
• LogD (pH = 7.4): 1.1603314
• Log P: 1.8717763
• Molar Refractivity: 93.7724 cm^3
• Polarizability: 36.88437 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -2.6
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5