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

• ChemBase ID: 370072
• Molecular Formular: C23H28N6O3
• Molecular Mass: 436.50682
• Monoisotopic Mass: 436.22228879
• SMILES: c1(nc(on1)CN1CCC(N2Cc3c(cc(c(c3)OC)OC)CC2)CC1)c1nccnc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCN(CC1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C23H28N6O3/c1-30-20-11-16-3-10-29(14-17(16)12-21(20)31-2)18-4-8-28(9-5-18)15-22-26-23(27-32-22)19-13-24-6-7-25-19/h6-7,11-13,18H,3-5,8-10,14-15H2,1-2H3
• InChIKey: VHWDXJQCEUDHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-(1-{[3-(pyrazin-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-(pyrazin-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-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -1.7271032
• LogD (pH = 7.4): 0.69633067
• Log P: 1.5666447
• Molar Refractivity: 131.5688 cm^3
• Polarizability: 46.66784 Å^3
• Polar Surface Area: 89.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 0.96
• LOG S: -1.22
• Polar Surface Area: 89.64 Å^2
• Rotatable Bonds: 4