6-methoxy-2-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 730856
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1Cc2c(cc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C19H26N6O2/c1-27-17-3-2-16-13-24(7-4-15(16)12-17)19(26)18-14-25(22-21-18)11-10-23-8-5-20-6-9-23/h2-3,12,14,20H,4-11,13H2,1H3
• InChIKey: CANIKZHDTOTQCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-methoxy-2-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 6-methoxy-2-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3530948
• LogD (pH = 7.4): -1.030691
• Log P: 0.7934793
• Molar Refractivity: 114.9781 cm^3
• Polarizability: 39.313217 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.46
• LOG S: -2.82
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5