(2E)-1-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

• ChemBase ID: 411144
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(C(=O)/C=C/c2occc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)/C=C/c1ccco1
• InChI: InChI=1S/C23H28N2O4/c1-27-21-13-17-9-11-24(15-18(17)14-22(21)28-2)19-5-3-10-25(16-19)23(26)8-7-20-6-4-12-29-20/h4,6-8,12-14,19H,3,5,9-11,15-16H2,1-2H3/b8-7+
• InChIKey: OHEDEUUKZRVNPX-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
• Synonyms: 2-{1-[(2E)-3-(2-furyl)-2-propenoyl]-3-piperidinyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.63863665
• LogD (pH = 7.4): 2.3283272
• Log P: 2.7699707
• Molar Refractivity: 113.1453 cm^3
• Polarizability: 43.11164 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.25
• LOG S: -3.55
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 3