1-(2H-1,3-benzodioxol-4-ylmethyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 846331
• Molecular Formular: C21H20F3NO3
• Molecular Mass: 391.3836096
• Monoisotopic Mass: 391.13952817
• SMILES: C(c1cc(C(=O)C2CN(Cc3c4OCOc4ccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C21H20F3NO3/c22-21(23,24)17-7-1-4-14(10-17)19(26)15-6-3-9-25(11-15)12-16-5-2-8-18-20(16)28-13-27-18/h1-2,4-5,7-8,10,15H,3,6,9,11-13H2
• InChIKey: UOFBUNYRQNPBFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: [1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.358995
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.428299
• LogD (pH = 7.4): 4.0568223
• Log P: 4.3989816
• Molar Refractivity: 98.3863 cm^3
• Polarizability: 37.161118 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.71
• LOG S: -4.0
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4