{1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase ID: 358537
• Molecular Formular: C22H23F4N3O
• Molecular Mass: 421.4311328
• Monoisotopic Mass: 421.17772525
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1nc2c([nH]1)cc(cc2)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F4N3O/c23-17-4-5-18-19(11-17)28-20(27-18)13-29-8-6-21(14-30,7-9-29)12-15-2-1-3-16(10-15)22(24,25)26/h1-5,10-11,30H,6-9,12-14H2,(H,27,28)
• InChIKey: FYMOCHBMSHPZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• Synonyms: {1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3189125
• LogD (pH = 7.4): 3.8117127
• Log P: 4.0296516
• Molar Refractivity: 106.6647 cm^3
• Polarizability: 40.956966 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: 4.17
• LOG S: -4.73
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5