8-methoxy-2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}quinoline

• ChemBase ID: 863114
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: n1c2c(OC)cccc2ccc1CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C17H22N2O2/c1-20-12-13-8-9-19(10-13)11-15-7-6-14-4-3-5-16(21-2)17(14)18-15/h3-7,13H,8-12H2,1-2H3
• InChIKey: DFZMJJJXTMTPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}quinoline
• IUPAC Traditional name: 8-methoxy-2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}quinoline
• Synonyms: 8-methoxy-2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6088989
• LogD (pH = 7.4): 1.1651655
• Log P: 2.0148728
• Molar Refractivity: 83.0567 cm^3
• Polarizability: 33.870632 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.23
• LOG S: -1.33
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5