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

• ChemBase ID: 447514
• Molecular Formular: C19H25F3N2O3
• Molecular Mass: 386.4086096
• Monoisotopic Mass: 386.18172733
• SMILES: C(c1c(C(NC(=O)CC2CCN(CC2)C(C)C)C(=O)O)cccc1)(F)(F)F
• Canonical SMILES: O=C(NC(c1ccccc1C(F)(F)F)C(=O)O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H25F3N2O3/c1-12(2)24-9-7-13(8-10-24)11-16(25)23-17(18(26)27)14-5-3-4-6-15(14)19(20,21)22/h3-6,12-13,17H,7-11H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: IXCPBMXYRJRPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5925462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19933993
• LogD (pH = 7.4): 0.19948737
• Log P: 0.20224598
• Molar Refractivity: 95.2476 cm^3
• Polarizability: 36.05765 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -4.5
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7