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

• ChemBase ID: 692934
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: CCOc1ccc(cc1)CN1CCN(CC1CCO)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C25H34N4O2/c1-3-29-24-8-6-5-7-23(24)26-25(29)19-27-14-15-28(21(18-27)13-16-30)17-20-9-11-22(12-10-20)31-4-2/h5-12,21,30H,3-4,13-19H2,1-2H3
• InChIKey: NXDINHMSNPDROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(4-ethoxybenzyl)-4-[(1-ethyl-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): 0.77140135
• LogD (pH = 7.4): 2.5412984
• Log P: 3.0549054
• Molar Refractivity: 125.1859 cm^3
• Polarizability: 49.90967 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.19
• LOG S: -2.97
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6