1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase ID: 742925
• Molecular Formular: C17H20F3N3O
• Molecular Mass: 339.3554096
• Monoisotopic Mass: 339.15584694
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CCC(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)CCC(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c18-17(19,20)8-7-16(24)23-9-3-4-12(11-23)10-15-21-13-5-1-2-6-14(13)22-15/h1-2,5-6,12H,3-4,7-11H2,(H,21,22)
• InChIKey: KNHDCMNBIIQBJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
• Synonyms: 2-{[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4627955
• LogD (pH = 7.4): 2.6938767
• Log P: 2.69791
• Molar Refractivity: 83.916 cm^3
• Polarizability: 32.71184 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.96
• LOG S: -4.2
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5