3-ethyl-1-[(2,3,4-trifluorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 522290
• Molecular Formular: C15H18F3NO2
• Molecular Mass: 301.3041296
• Monoisotopic Mass: 301.12896348
• SMILES: C1(C(=O)O)(CN(Cc2c(c(c(cc2)F)F)F)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1ccc(c(c1F)F)F)C(=O)O
• InChI: InChI=1S/C15H18F3NO2/c1-2-15(14(20)21)6-3-7-19(9-15)8-10-4-5-11(16)13(18)12(10)17/h4-5H,2-3,6-9H2,1H3,(H,20,21)
• InChIKey: IZJNZJGYRLOUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[(2,3,4-trifluorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-[(2,3,4-trifluorophenyl)methyl]piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-(2,3,4-trifluorobenzyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.007606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85489714
• LogD (pH = 7.4): 0.71858567
• Log P: 0.8539034
• Molar Refractivity: 72.5798 cm^3
• Polarizability: 27.379217 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -5.97
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4