2-{1-cyclopentyl-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 561384
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: N1(C(CN(Cc2nc3c(nc2C)cccc3)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H30N4O/c1-16-21(23-20-9-5-4-8-19(20)22-16)15-24-11-12-25(17-6-2-3-7-17)18(14-24)10-13-26/h4-5,8-9,17-18,26H,2-3,6-7,10-15H2,1H3
• InChIKey: CRVYXDMABLEHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-cyclopentyl-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-cyclopentyl-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-cyclopentyl-4-[(3-methyl-2-quinoxalinyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.095443
• LogD (pH = 7.4): 0.51656044
• Log P: 2.0847635
• Molar Refractivity: 103.3536 cm^3
• Polarizability: 42.165184 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -2.16
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5