2-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 748869
• Molecular Formular: C25H31FN2O2
• Molecular Mass: 410.5242432
• Monoisotopic Mass: 410.23695646
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(C/C=C/c2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C25H31FN2O2/c1-29-24-15-20-11-14-28(17-21(20)16-25(24)30-2)23-6-4-13-27(18-23)12-3-5-19-7-9-22(26)10-8-19/h3,5,7-10,15-16,23H,4,6,11-14,17-18H2,1-2H3/b5-3+
• InChIKey: XJAHLSSZAJSPKE-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3-piperidinyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5859784
• LogD (pH = 7.4): 3.3476896
• Log P: 4.600488
• Molar Refractivity: 121.2146 cm^3
• Polarizability: 46.212624 Å^3
• Polar Surface Area: 24.94 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: 4.88
• LOG S: -3.81
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4