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

• ChemBase ID: 853874
• Molecular Formular: C24H32N2O2S
• Molecular Mass: 412.58808
• Monoisotopic Mass: 412.21844927
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C24H32N2O2S/c1-27-23-13-19-10-12-26(16-20(19)14-24(23)28-2)21-5-4-11-25(17-21)15-18-6-8-22(29-3)9-7-18/h6-9,13-14,21H,4-5,10-12,15-17H2,1-3H3
• InChIKey: BENNCONWCRGSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4220989
• LogD (pH = 7.4): 3.166653
• Log P: 4.476088
• Molar Refractivity: 123.4385 cm^3
• Polarizability: 47.948967 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: 4.83
• LOG S: -3.14
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3