6-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]quinoxaline

• ChemBase ID: 431418
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: N1(C(=O)c2cc3nccnc3cc2)CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H24N4O/c28-23(18-7-8-21-22(14-18)25-11-10-24-21)27-12-3-6-20(16-27)26-13-9-17-4-1-2-5-19(17)15-26/h1-2,4-5,7-8,10-11,14,20H,3,6,9,12-13,15-16H2
• InChIKey: CUBKTMRCKIBJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]quinoxaline
• Synonyms: 6-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24065395
• LogD (pH = 7.4): 2.0144193
• Log P: 2.8456414
• Molar Refractivity: 109.4747 cm^3
• Polarizability: 43.233715 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -3.73
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2