2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 316865
• Molecular Formular: C19H22FN3O3
• Molecular Mass: 359.3946832
• Monoisotopic Mass: 359.1645198
• SMILES: N1(c2ncccc2C)CCN(C(c2cc(c(cc2)F)CO)C(=O)O)CC1
• Canonical SMILES: OCc1cc(ccc1F)C(N1CCN(CC1)c1ncccc1C)C(=O)O
• InChI: InChI=1S/C19H22FN3O3/c1-13-3-2-6-21-18(13)23-9-7-22(8-10-23)17(19(25)26)14-4-5-16(20)15(11-14)12-24/h2-6,11,17,24H,7-10,12H2,1H3,(H,25,26)
• InChIKey: PTOWLIKBMVBIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: [4-fluoro-3-(hydroxymethyl)phenyl][4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• Synonyms: [4-fluoro-3-(hydroxymethyl)phenyl][4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.940479
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.47842863
• LogD (pH = 7.4): -0.18788227
• Log P: 0.57639456
• Molar Refractivity: 97.2093 cm^3
• Polarizability: 36.436768 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.78
• LOG S: -5.41
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5