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

• ChemBase ID: 384113
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(C/C(=C/C)/C)CCC1
• Canonical SMILES: C/C=C(/CN1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC)\C
• InChI: InChI=1S/C21H32N2O2/c1-5-16(2)13-22-9-6-7-19(15-22)23-10-8-17-11-20(24-3)21(25-4)12-18(17)14-23/h5,11-12,19H,6-10,13-15H2,1-4H3/b16-5+
• InChIKey: VHKWPOAENFCHMK-FZSIALSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14308707
• LogD (pH = 7.4): 1.6360826
• Log P: 3.4846437
• Molar Refractivity: 105.1852 cm^3
• Polarizability: 40.59468 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.07
• LOG S: -2.07
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3