6,7-dimethoxy-2-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 443475
• Molecular Formular: C23H28N4O3S
• Molecular Mass: 440.55842
• Monoisotopic Mass: 440.18821178
• SMILES: c1(nc(on1)CN1CCC(N2Cc3c(cc(c(c3)OC)OC)CC2)CC1)c1sccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C23H28N4O3S/c1-28-19-12-16-5-10-27(14-17(16)13-20(19)29-2)18-6-8-26(9-7-18)15-22-24-23(25-30-22)21-4-3-11-31-21/h3-4,11-13,18H,5-10,14-15H2,1-2H3
• InChIKey: AKVNPFVILRRQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.11231371
• LogD (pH = 7.4): 2.4401846
• Log P: 3.2866967
• Molar Refractivity: 133.1445 cm^3
• Polarizability: 47.115852 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.02
• LOG S: -2.67
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 4