{1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase ID: 375210
• Molecular Formular: C22H26FN3O
• Molecular Mass: 367.4597432
• Monoisotopic Mass: 367.20599069
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc2c([nH]1)cc(cc2)F)CCc1ccccc1
• InChI: InChI=1S/C22H26FN3O/c23-18-7-8-19-20(13-18)25-21(24-19)14-26-12-4-10-22(15-26,16-27)11-9-17-5-2-1-3-6-17/h1-3,5-8,13,27H,4,9-12,14-16H2,(H,24,25)
• InChIKey: JQWXZDGLSYUITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• Synonyms: [1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9831939
• LogD (pH = 7.4): 3.5094583
• Log P: 3.752279
• Molar Refractivity: 105.138 cm^3
• Polarizability: 41.809986 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.81
• LOG S: -4.12
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6