2-[(4-{[1-(pyridine-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 625355
• Molecular Formular: C28H31N3O2
• Molecular Mass: 441.56464
• Monoisotopic Mass: 441.24162725
• SMILES: N1(C(=O)c2cnccc2)CC(COc2ccc(CN3Cc4c(CC3)cccc4)cc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCCC(C1)COc1ccc(cc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H31N3O2/c32-28(25-8-3-14-29-17-25)31-15-4-5-23(19-31)21-33-27-11-9-22(10-12-27)18-30-16-13-24-6-1-2-7-26(24)20-30/h1-3,6-12,14,17,23H,4-5,13,15-16,18-21H2
• InChIKey: ONLJCJVJHXILDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{[1-(pyridine-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[(4-{[1-(pyridine-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(4-{[1-(3-pyridinylcarbonyl)-3-piperidinyl]methoxy}benzyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4395554
• LogD (pH = 7.4): 3.2088232
• Log P: 3.913693
• Molar Refractivity: 131.9412 cm^3
• Polarizability: 50.543247 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.55
• LOG S: -4.72
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6