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

• ChemBase ID: 853748
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: c1(nc2c(n1CCO)cccc2)N1CCN(Cc2c(c(OC)ccc2)F)CC1
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1CCN(CC1)Cc1cccc(c1F)OC
• InChI: InChI=1S/C21H25FN4O2/c1-28-19-8-4-5-16(20(19)22)15-24-9-11-25(12-10-24)21-23-17-6-2-3-7-18(17)26(21)13-14-27/h2-8,27H,9-15H2,1H3
• InChIKey: LENZMFOJEQHLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.450411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4651428
• LogD (pH = 7.4): 3.0371914
• Log P: 3.1419952
• Molar Refractivity: 107.4017 cm^3
• Polarizability: 41.761105 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.11
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6