2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 818254
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(n(ccn1)CC)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1nccn1CC
• InChI: InChI=1S/C20H30N4O2/c1-3-23-9-8-21-20(23)16-22-10-11-24(18(15-22)7-12-25)14-17-5-4-6-19(13-17)26-2/h4-6,8-9,13,18,25H,3,7,10-12,14-16H2,1-2H3
• InChIKey: CBSDUGUTGCIOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(1-ethylimidazol-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2779124
• LogD (pH = 7.4): 0.79896367
• Log P: 1.2933693
• Molar Refractivity: 104.4816 cm^3
• Polarizability: 40.528126 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.07
• LOG S: -1.35
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6