2-methoxy-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinoline

• ChemBase ID: 538283
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c(nc2c(c1)cccc2)OC)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-26-22-19(13-18-6-2-3-7-21(18)24-22)15-25-11-8-20(9-12-25)27-16-17-5-4-10-23-14-17/h2-7,10,13-14,20H,8-9,11-12,15-16H2,1H3
• InChIKey: QJCXKCSQHBAVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinoline
• IUPAC Traditional name: 2-methoxy-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinoline
• Synonyms: 2-methoxy-3-{[4-(3-pyridinylmethoxy)-1-piperidinyl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• Polarizability: 42.563545 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.36505136
• LogD (pH = 7.4): 2.1901639
• Log P: 2.9770703
• Molar Refractivity: 106.2299 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 2.83
• LOG S: -1.96