2-[1-(3-methylbut-2-en-1-yl)-4-(2-methylquinolin-4-yl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 425322
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: N1(c2c3c(nc(c2)C)cccc3)CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C21H29N3O/c1-16(2)8-10-23-11-12-24(15-18(23)9-13-25)21-14-17(3)22-20-7-5-4-6-19(20)21/h4-8,14,18,25H,9-13,15H2,1-3H3
• InChIKey: WLBYKHXXGIETEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbut-2-en-1-yl)-4-(2-methylquinolin-4-yl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-methylbut-2-en-1-yl)-4-(2-methylquinolin-4-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(3-methyl-2-buten-1-yl)-4-(2-methyl-4-quinolinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2576063
• LogD (pH = 7.4): 1.1094968
• Log P: 3.008305
• Molar Refractivity: 104.9956 cm^3
• Polarizability: 41.336544 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: 3
• H Donor: 1
• Log P: 3.89
• LOG S: -3.99
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5