6,7-dimethoxy-2-[1-(1H-1,2,3-triazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 367984
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(C(=O)N2CCC(N3Cc4c(cc(c(c4)OC)OC)CC3)CC2)[nH]nnc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCN(CC1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C19H25N5O3/c1-26-17-9-13-3-6-24(12-14(13)10-18(17)27-2)15-4-7-23(8-5-15)19(25)16-11-20-22-21-16/h9-11,15H,3-8,12H2,1-2H3,(H,20,21,22)
• InChIKey: QTFSZBATVDBZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[1-(1H-1,2,3-triazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-[1-(3H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-[1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.0154033
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7538888
• LogD (pH = 7.4): -1.1426978
• Log P: -1.1785156
• Molar Refractivity: 103.1514 cm^3
• Polarizability: 38.48778 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.53
• LOG S: -2.36
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 4