2-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)acetic acid

• ChemBase ID: 860734
• Molecular Formular: C15H18F3NO2
• Molecular Mass: 301.3041296
• Monoisotopic Mass: 301.12896348
• SMILES: C(c1c(CN2C(CC(=O)O)CCCC2)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)CC1CCCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H18F3NO2/c16-15(17,18)13-7-2-1-5-11(13)10-19-8-4-3-6-12(19)9-14(20)21/h1-2,5,7,12H,3-4,6,8-10H2,(H,20,21)
• InChIKey: MTANGHYOVORMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)acetic acid
• IUPAC Traditional name: (1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)acetic acid
• Synonyms: {1-[2-(trifluoromethyl)benzyl]piperidin-2-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6165714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69167227
• LogD (pH = 7.4): 0.67272824
• Log P: 0.69420564
• Molar Refractivity: 73.1706 cm^3
• Polarizability: 27.469353 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -5.83
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5