2-{1-cyclopentyl-4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 525836
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)c1nc2c(C)cccc2cc1CO
• InChI: InChI=1S/C22H31N3O2/c1-16-5-4-6-17-13-18(15-27)22(23-21(16)17)24-10-11-25(19-7-2-3-8-19)20(14-24)9-12-26/h4-6,13,19-20,26-27H,2-3,7-12,14-15H2,1H3
• InChIKey: FHYYTMMKFKMMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-cyclopentyl-4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-cyclopentyl-4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-cyclopentyl-4-[3-(hydroxymethyl)-8-methyl-2-quinolinyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.66019
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15121451
• LogD (pH = 7.4): 1.8788635
• Log P: 3.2109196
• Molar Refractivity: 109.8697 cm^3
• Polarizability: 43.2609 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -1.99
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5