2-{1-[(3-methoxyphenyl)methyl]-4-(quinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 514994
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: N1(C(CN(Cc2c3c(nccc3)ccc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cccc2c1cccn2
• InChI: InChI=1S/C24H29N3O2/c1-29-22-7-2-5-19(15-22)16-27-13-12-26(18-21(27)10-14-28)17-20-6-3-9-24-23(20)8-4-11-25-24/h2-9,11,15,21,28H,10,12-14,16-18H2,1H3
• InChIKey: IJOIIDVGCWBTMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methoxyphenyl)methyl]-4-(quinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3-methoxyphenyl)methyl]-4-(quinolin-5-ylmethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(3-methoxybenzyl)-4-(5-quinolinylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.014519398
• LogD (pH = 7.4): 1.7264853
• Log P: 2.9158435
• Molar Refractivity: 116.4758 cm^3
• Polarizability: 46.78497 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -1.89
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6