3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase ID: 548105
• Molecular Formular: C21H20F3NO3
• Molecular Mass: 391.3836096
• Monoisotopic Mass: 391.13952817
• SMILES: C(c1cc(CN2CC(C(=O)c3cc4c(OCO4)cc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20F3NO3/c22-21(23,24)17-5-1-3-14(9-17)11-25-8-2-4-16(12-25)20(26)15-6-7-18-19(10-15)28-13-27-18/h1,3,5-7,9-10,16H,2,4,8,11-13H2
• InChIKey: HTDIVYGQDLLFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• Synonyms: 1,3-benzodioxol-5-yl{1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.497215
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7103424
• LogD (pH = 7.4): 4.1918383
• Log P: 4.3989816
• Molar Refractivity: 98.3863 cm^3
• Polarizability: 37.161045 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: 4.82
• LOG S: -3.71
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4