2-(2,4-difluorophenyl)-2-[2-(1-ethylpiperidin-4-yl)acetamido]acetic acid

• ChemBase ID: 720882
• Molecular Formular: C17H22F2N2O3
• Molecular Mass: 340.3649864
• Monoisotopic Mass: 340.15984901
• SMILES: c1(C(NC(=O)CC2CCN(CC2)CC)C(=O)O)c(cc(cc1)F)F
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C17H22F2N2O3/c1-2-21-7-5-11(6-8-21)9-15(22)20-16(17(23)24)13-4-3-12(18)10-14(13)19/h3-4,10-11,16H,2,5-9H2,1H3,(H,20,22)(H,23,24)
• InChIKey: KNAXVMATZKGUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2637763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.80742913
• LogD (pH = 7.4): -0.81335706
• Log P: -0.80622685
• Molar Refractivity: 85.2879 cm^3
• Polarizability: 32.548744 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: 2.13
• LOG S: -3.5
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6