2-{[1-(propan-2-yl)piperidin-4-yl]formamido}-2-[2-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 407290
• Molecular Formular: C18H23F3N2O3
• Molecular Mass: 372.3820296
• Monoisotopic Mass: 372.16607727
• SMILES: N(C(c1c(C(F)(F)F)cccc1)C(=O)O)C(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: OC(=O)C(c1ccccc1C(F)(F)F)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H23F3N2O3/c1-11(2)23-9-7-12(8-10-23)16(24)22-15(17(25)26)13-5-3-4-6-14(13)18(19,20)21/h3-6,11-12,15H,7-10H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: OQMLYHSNQMVMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(propan-2-yl)piperidin-4-yl]formamido}-2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [(1-isopropylpiperidin-4-yl)formamido][2-(trifluoromethyl)phenyl]acetic acid
• Synonyms: {[(1-isopropyl-4-piperidinyl)carbonyl]amino}[2-(trifluoromethyl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.541372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.011091775
• LogD (pH = 7.4): 0.011888836
• Log P: 0.013696363
• Molar Refractivity: 90.6725 cm^3
• Polarizability: 34.240665 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: 2.64
• LOG S: -4.17
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6