2-[1-(2,2-dimethylpropyl)-4-(quinolin-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 373717
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: N1(C(CN(Cc2nc3c(cc2)cccc3)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H31N3O/c1-21(2,3)16-24-12-11-23(15-19(24)10-13-25)14-18-9-8-17-6-4-5-7-20(17)22-18/h4-9,19,25H,10-16H2,1-3H3
• InChIKey: LWPLCGZBZDQPJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-dimethylpropyl)-4-(quinolin-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2,2-dimethylpropyl)-4-(quinolin-2-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(2,2-dimethylpropyl)-4-(2-quinolinylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.03175584
• LogD (pH = 7.4): 1.649284
• Log P: 3.0528176
• Molar Refractivity: 103.0201 cm^3
• Polarizability: 42.06029 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.83
• LOG S: -1.87
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6