8-methoxy-2-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}quinoline

• ChemBase ID: 709981
• Molecular Formular: C25H29N3O
• Molecular Mass: 387.51726
• Monoisotopic Mass: 387.23106256
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2nc3c(OC)cccc3cc2)CCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H29N3O/c1-29-24-10-4-8-20-11-12-22(26-25(20)24)17-27-14-5-9-23(18-27)28-15-13-19-6-2-3-7-21(19)16-28/h2-4,6-8,10-12,23H,5,9,13-18H2,1H3
• InChIKey: BBNGFUVWNOERJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}quinoline
• IUPAC Traditional name: 2-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-8-methoxyquinoline
• Synonyms: 2-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-8-methoxyquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2104398
• LogD (pH = 7.4): 3.318003
• Log P: 4.2446685
• Molar Refractivity: 117.6155 cm^3
• Polarizability: 47.242184 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.61
• LOG S: -3.08
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 3