6,7-dimethoxy-2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 848461
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: n1c(noc1CN1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1)c1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C25H30N4O3/c1-30-22-13-19-10-12-29(15-20(19)14-23(22)31-2)21-9-6-11-28(16-21)17-24-26-25(27-32-24)18-7-4-3-5-8-18/h3-5,7-8,13-14,21H,6,9-12,15-17H2,1-2H3
• InChIKey: LSDHEYZIDIHTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4048011
• LogD (pH = 7.4): 3.3794472
• Log P: 4.049554
• Molar Refractivity: 136.0338 cm^3
• Polarizability: 48.4319 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.72
• LOG S: -2.59
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 4