6,7-dimethoxy-2-[1-(oxolane-3-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 550184
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: C(=O)(N1CCC(N2Cc3c(cc(c(c3)OC)OC)CC2)CC1)C1COCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCN(CC1)C(=O)C1COCC1
• InChI: InChI=1S/C21H30N2O4/c1-25-19-11-15-3-7-23(13-17(15)12-20(19)26-2)18-4-8-22(9-5-18)21(24)16-6-10-27-14-16/h11-12,16,18H,3-10,13-14H2,1-2H3
• InChIKey: ZCLQUGFSKBIBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[1-(oxolane-3-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-[1-(oxolane-3-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-[1-(tetrahydrofuran-3-ylcarbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5484804
• LogD (pH = 7.4): 0.2242091
• Log P: 1.0252336
• Molar Refractivity: 104.5547 cm^3
• Polarizability: 40.472507 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.58
• LOG S: -3.28
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4