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

• ChemBase ID: 317873
• Molecular Formular: C17H28N2O2
• Molecular Mass: 292.41642
• Monoisotopic Mass: 292.21507815
• SMILES: N1(C(CN(Cc2c(OC)cccc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccccc1OC
• InChI: InChI=1S/C17H28N2O2/c1-14(2)19-10-9-18(13-16(19)8-11-20)12-15-6-4-5-7-17(15)21-3/h4-7,14,16,20H,8-13H2,1-3H3
• InChIKey: FEJLAKCEEGOXHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-methoxyphenyl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-isopropyl-4-[(2-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[1-isopropyl-4-(2-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2413042
• LogD (pH = 7.4): 0.4548263
• Log P: 1.8070986
• Molar Refractivity: 87.1093 cm^3
• Polarizability: 34.2103 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -0.55
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4