2-[4-(2-ethylbutyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 462246
• Molecular Formular: C20H34N2O2
• Molecular Mass: 334.49616
• Monoisotopic Mass: 334.26202834
• SMILES: N1(C(CN(CC1)CC(CC)CC)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)CC(CC)CC
• InChI: InChI=1S/C20H34N2O2/c1-4-17(5-2)14-21-10-11-22(19(16-21)9-12-23)15-18-7-6-8-20(13-18)24-3/h6-8,13,17,19,23H,4-5,9-12,14-16H2,1-3H3
• InChIKey: CFJIUTNGJIBCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-ethylbutyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-ethylbutyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2-ethylbutyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17226379
• LogD (pH = 7.4): 1.2310368
• Log P: 3.1671562
• Molar Refractivity: 100.8881 cm^3
• Polarizability: 39.744373 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.49
• LOG S: -1.41
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6