3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 513701
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-15-5-6-18-16(11-15)12-17(19(24)22-18)13-23-9-3-7-21(14-23,20(25)26)8-4-10-27-2/h5-6,11-12H,3-4,7-10,13-14H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: OZHOMDJCJBORSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-3-carboxylic acid
• Synonyms: 3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3497255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08204059
• LogD (pH = 7.4): 0.08107254
• Log P: 0.08368001
• Molar Refractivity: 106.7898 cm^3
• Polarizability: 40.179462 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.67
• LOG S: -4.2
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 7