2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 548645
• Molecular Formular: C21H25FN4O
• Molecular Mass: 368.4478032
• Monoisotopic Mass: 368.20123966
• SMILES: n1c([nH]c2c1cccc2)CN1CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H25FN4O/c22-17-7-5-16(6-8-17)13-26-11-10-25(14-18(26)9-12-27)15-21-23-19-3-1-2-4-20(19)24-21/h1-8,18,27H,9-15H2,(H,23,24)
• InChIKey: AXBZZHOJJRRPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(1H-benzimidazol-2-ylmethyl)-1-(4-fluorobenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4174636
• LogD (pH = 7.4): 2.0983994
• Log P: 2.4179866
• Molar Refractivity: 104.5452 cm^3
• Polarizability: 41.56422 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -2.26
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6