2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(hydroxymethyl)phenyl]acetic acid

• ChemBase ID: 518147
• Molecular Formular: C20H22ClNO4
• Molecular Mass: 375.84598
• Monoisotopic Mass: 375.12373587
• SMILES: N1(C(c2cc(CO)ccc2)C(=O)O)CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: OCc1cccc(c1)C(N1CCC(CC1)(O)c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C20H22ClNO4/c21-17-6-4-16(5-7-17)20(26)8-10-22(11-9-20)18(19(24)25)15-3-1-2-14(12-15)13-23/h1-7,12,18,23,26H,8-11,13H2,(H,24,25)
• InChIKey: QFQXJMLKIUNCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3028178
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.32175344
• LogD (pH = 7.4): -0.32928267
• Log P: -0.32173637
• Molar Refractivity: 100.2778 cm^3
• Polarizability: 39.066578 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.5
• LOG S: -5.29
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 5