6,7-dimethoxy-2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 607576
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H31N3O2/c1-17-6-4-7-20(24-17)15-25-10-5-8-21(16-25)26-11-9-18-12-22(27-2)23(28-3)13-19(18)14-26/h4,6-7,12-13,21H,5,8-11,14-16H2,1-3H3
• InChIKey: AUFRPHWSXIVTRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2144453
• LogD (pH = 7.4): 2.0440235
• Log P: 2.8430405
• Molar Refractivity: 112.592 cm^3
• Polarizability: 43.919777 Å^3
• Polar Surface Area: 37.83 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: 3.27
• LOG S: -2.28
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3