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

• ChemBase ID: 771838
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(C/C=C/c2occc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C23H30N2O3/c1-26-22-14-18-9-12-25(16-19(18)15-23(22)27-2)20-6-3-10-24(17-20)11-4-7-21-8-5-13-28-21/h4-5,7-8,13-15,20H,3,6,9-12,16-17H2,1-2H3/b7-4+
• InChIKey: BYVDWCBFQCWZRI-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{1-[(2E)-3-(2-furyl)-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): 0.75384676
• LogD (pH = 7.4): 2.5564415
• Log P: 3.518033
• Molar Refractivity: 113.3891 cm^3
• Polarizability: 43.431953 Å^3
• Polar Surface Area: 38.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.92
• LOG S: -2.71
• Polar Surface Area: 38.08 Å^2
• Rotatable Bonds: 4