6-fluoro-2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 464586
• Molecular Formular: C23H28FN5
• Molecular Mass: 393.5003232
• Monoisotopic Mass: 393.23287414
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H28FN5/c24-18-8-9-21-22(15-18)26-23(25-21)17-27-10-4-7-20(16-27)29-13-11-28(12-14-29)19-5-2-1-3-6-19/h1-3,5-6,8-9,15,20H,4,7,10-14,16-17H2,(H,25,26)
• InChIKey: QICNJFGOGDKNPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-3H-1,3-benzodiazole
• Synonyms: 6-fluoro-2-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.081209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7163191
• LogD (pH = 7.4): 2.5809083
• Log P: 3.639218
• Molar Refractivity: 114.8335 cm^3
• Polarizability: 45.052666 Å^3
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -3.9
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 4