2-{4-[(6-chloroquinolin-2-yl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 731914
• Molecular Formular: C19H26ClN3O
• Molecular Mass: 347.88224
• Monoisotopic Mass: 347.17644015
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)Cl)cc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C19H26ClN3O/c1-14(2)23-9-8-22(13-18(23)7-10-24)12-17-5-3-15-11-16(20)4-6-19(15)21-17/h3-6,11,14,18,24H,7-10,12-13H2,1-2H3
• InChIKey: QNZPPBAUALOJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-chloroquinolin-2-yl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(6-chloroquinolin-2-yl)methyl]-1-isopropylpiperazin-2-yl}ethanol
• Synonyms: 2-{4-[(6-chloro-2-quinolinyl)methyl]-1-isopropyl-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14456922
• LogD (pH = 7.4): 1.5876657
• Log P: 2.8079412
• Molar Refractivity: 98.85 cm^3
• Polarizability: 40.176178 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.59
• LOG S: -2.0
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4