2-(2,4-difluorophenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}acetic acid

• ChemBase ID: 367821
• Molecular Formular: C18H24F2N2O3
• Molecular Mass: 354.3915664
• Monoisotopic Mass: 354.17549908
• SMILES: c1(C(NC(=O)CC2CCN(CC2)C(C)C)C(=O)O)c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(c1ccc(cc1F)F)C(=O)O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H24F2N2O3/c1-11(2)22-7-5-12(6-8-22)9-16(23)21-17(18(24)25)14-4-3-13(19)10-15(14)20/h3-4,10-12,17H,5-9H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: KDMLEEBYDYMZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}acetic acid
• IUPAC Traditional name: (2,4-difluorophenyl)[2-(1-isopropylpiperidin-4-yl)acetamido]acetic acid
• Synonyms: (2,4-difluorophenyl){[(1-isopropyl-4-piperidinyl)acetyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2637765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39098653
• LogD (pH = 7.4): -0.39314917
• Log P: -0.38967857
• Molar Refractivity: 89.7067 cm^3
• Polarizability: 34.37239 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -3.9
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6