2-{1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 45344
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: N1(Cc2cc(cc(c2)OC)OC)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C15H24N2O3/c1-19-14-7-12(8-15(9-14)20-2)11-17-5-4-16-10-13(17)3-6-18/h7-9,13,16,18H,3-6,10-11H2,1-2H3
• InChIKey: ZLLRZWIJPOZXHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[1-(3,5-Dimethoxybenzyl)-2-piperazinyl]ethanol

Database IDs

• MDL Number: MFCD05666721
• PubChem SID: 162050107
• PubChem CID: 2988949

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -0.71
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 6

JChem

• Acid pKa: 15.921757
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6058567
• LogD (pH = 7.4): -1.169201
• Log P: 0.49299648
• Molar Refractivity: 79.1104 cm^3
• Polarizability: 31.193249 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false