2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetic acid

• ChemBase ID: 321490
• Molecular Formular: C16H20F3NO2
• Molecular Mass: 315.3307096
• Monoisotopic Mass: 315.14461355
• SMILES: C(c1cc(CCC2CN(CC(=O)O)CCC2)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO2/c17-16(18,19)14-5-1-3-12(9-14)6-7-13-4-2-8-20(10-13)11-15(21)22/h1,3,5,9,13H,2,4,6-8,10-11H2,(H,21,22)
• InChIKey: ZKWNDJMKODOPMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetic acid
• IUPAC Traditional name: (3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetic acid
• Synonyms: (3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7114278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0537255
• LogD (pH = 7.4): 1.0531762
• Log P: 1.0537488
• Molar Refractivity: 77.957 cm^3
• Polarizability: 29.217861 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.0
• LOG S: -6.99
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6