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

• ChemBase ID: 838043
• Molecular Formular: C22H27FN4O2
• Molecular Mass: 398.4737832
• Monoisotopic Mass: 398.21180434
• SMILES: n1c([nH]c2c1cccc2)CN1CC(N(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H27FN4O2/c1-29-18-7-6-16(19(23)12-18)13-27-10-9-26(14-17(27)8-11-28)15-22-24-20-4-2-3-5-21(20)25-22/h2-7,12,17,28H,8-11,13-15H2,1H3,(H,24,25)
• InChIKey: KKOPHZJLGWKCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480386
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69372827
• LogD (pH = 7.4): 2.1153333
• Log P: 2.2603154
• Molar Refractivity: 111.0084 cm^3
• Polarizability: 44.07489 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.4
• LOG S: -1.69
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6