3-{1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 491107
• Molecular Formular: C17H19F4NO4
• Molecular Mass: 377.3306728
• Monoisotopic Mass: 377.12502097
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C17H19F4NO4/c18-16(19)17(20,21)10-26-9-14(23)22-6-2-5-13(8-22)11-3-1-4-12(7-11)15(24)25/h1,3-4,7,13,16H,2,5-6,8-10H2,(H,24,25)
• InChIKey: WSBIDCUXLSOTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(2,2,3,3-tetrafluoropropoxy)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9464494
• LogD (pH = 7.4): -0.71845955
• Log P: 2.4166465
• Molar Refractivity: 83.9059 cm^3
• Polarizability: 31.52775 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -4.75
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7