2-[3-(3-methoxypropyl)piperidine-1-carbonyl]-5,7-dimethylquinolin-8-ol

• ChemBase ID: 577853
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: n1c2c(c(cc(c2O)C)C)ccc1C(=O)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1ccc2c(n1)c(O)c(cc2C)C
• InChI: InChI=1S/C21H28N2O3/c1-14-12-15(2)20(24)19-17(14)8-9-18(22-19)21(25)23-10-4-6-16(13-23)7-5-11-26-3/h8-9,12,16,24H,4-7,10-11,13H2,1-3H3
• InChIKey: LVCGMIPOMUWJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methoxypropyl)piperidine-1-carbonyl]-5,7-dimethylquinolin-8-ol
• IUPAC Traditional name: 2-[3-(3-methoxypropyl)piperidine-1-carbonyl]-5,7-dimethylquinolin-8-ol
• Synonyms: 2-{[3-(3-methoxypropyl)-1-piperidinyl]carbonyl}-5,7-dimethyl-8-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.623673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8488443
• LogD (pH = 7.4): 3.8463745
• Log P: 3.848945
• Molar Refractivity: 103.0379 cm^3
• Polarizability: 40.45548 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: 2.61
• LOG S: -3.45
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5