3-[3-(trifluoromethyl)benzoyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine

• ChemBase ID: 369674
• Molecular Formular: C23H26F3NO4
• Molecular Mass: 437.4520496
• Monoisotopic Mass: 437.18139298
• SMILES: C(c1cc(C(=O)C2CN(Cc3c(c(c(cc3)OC)OC)OC)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H26F3NO4/c1-29-19-10-9-17(21(30-2)22(19)31-3)14-27-11-5-7-16(13-27)20(28)15-6-4-8-18(12-15)23(24,25)26/h4,6,8-10,12,16H,5,7,11,13-14H2,1-3H3
• InChIKey: FLRIYLNSNFNHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)benzoyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-[3-(trifluoromethyl)benzoyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• Synonyms: [3-(trifluoromethyl)phenyl][1-(2,3,4-trimethoxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.358995
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5497396
• LogD (pH = 7.4): 4.0690794
• Log P: 4.3027344
• Molar Refractivity: 112.009 cm^3
• Polarizability: 42.25184 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.45
• LOG S: -4.33
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4