2-(3-chloro-4-fluorophenyl)-2-[2-(1-ethylpiperidin-4-yl)acetamido]acetic acid

• ChemBase ID: 393757
• Molecular Formular: C17H22ClFN2O3
• Molecular Mass: 356.8195832
• Monoisotopic Mass: 356.13029847
• SMILES: C(c1cc(c(cc1)F)Cl)(NC(=O)CC1CCN(CC1)CC)C(=O)O
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1ccc(c(c1)Cl)F)C(=O)O
• InChI: InChI=1S/C17H22ClFN2O3/c1-2-21-7-5-11(6-8-21)9-15(22)20-16(17(23)24)12-3-4-14(19)13(18)10-12/h3-4,10-11,16H,2,5-9H2,1H3,(H,20,22)(H,23,24)
• InChIKey: ANMZODKVLJKXEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-fluorophenyl)-2-[2-(1-ethylpiperidin-4-yl)acetamido]acetic acid
• IUPAC Traditional name: (3-chloro-4-fluorophenyl)[2-(1-ethylpiperidin-4-yl)acetamido]acetic acid
• Synonyms: (3-chloro-4-fluorophenyl){[(1-ethyl-4-piperidinyl)acetyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2639203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34608695
• LogD (pH = 7.4): -0.35200956
• Log P: -0.34488404
• Molar Refractivity: 89.8763 cm^3
• Polarizability: 34.749783 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: 2.75
• LOG S: -4.15
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6