2-{1-[(4-ethoxyphenyl)methyl]-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 489154
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: CCOc1ccc(cc1)CN1CCN(CC1CCO)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H32N4O2/c1-3-30-21-10-8-19(9-11-21)16-28-14-13-27(17-20(28)12-15-29)18-24-25-22-6-4-5-7-23(22)26(24)2/h4-11,20,29H,3,12-18H2,1-2H3
• InChIKey: RQAZECLXHRPEMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(4-ethoxybenzyl)-4-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41700038
• LogD (pH = 7.4): 2.18897
• Log P: 2.6980975
• Molar Refractivity: 120.4373 cm^3
• Polarizability: 48.064083 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: 3.66
• LOG S: -2.76
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6