5-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}isoquinoline

• ChemBase ID: 331038
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2c3c(cncc3)ccc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C26H31N3O2/c1-30-25-13-19-9-12-29(17-22(19)14-26(25)31-2)23-7-4-11-28(18-23)16-21-6-3-5-20-15-27-10-8-24(20)21/h3,5-6,8,10,13-15,23H,4,7,9,11-12,16-18H2,1-2H3
• InChIKey: FZRHNTPCSXQASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}isoquinoline
• IUPAC Traditional name: 5-{[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}isoquinoline
• Synonyms: 5-{[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.18630624
• LogD (pH = 7.4): 1.6287255
• Log P: 3.6196752
• Molar Refractivity: 124.9729 cm^3
• Polarizability: 49.709923 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: 3.95
• LOG S: -2.46
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3