2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase ID: 614462
• Molecular Formular: C21H21FN2O2
• Molecular Mass: 352.4020432
• Monoisotopic Mass: 352.15870614
• SMILES: c1(C(N2CCC(C#N)(CC2)c2ccccc2)C(=O)O)cc(c(cc1)F)C
• Canonical SMILES: N#CC1(CCN(CC1)C(c1ccc(c(c1)C)F)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H21FN2O2/c1-15-13-16(7-8-18(15)22)19(20(25)26)24-11-9-21(14-23,10-12-24)17-5-3-2-4-6-17/h2-8,13,19H,9-12H2,1H3,(H,25,26)
• InChIKey: MVDREYSNHXRPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC Traditional name: (4-cyano-4-phenylpiperidin-1-yl)(4-fluoro-3-methylphenyl)acetic acid
• Synonyms: (4-cyano-4-phenylpiperidin-1-yl)(4-fluoro-3-methylphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.47726062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3514745
• LogD (pH = 7.4): 1.3135676
• Log P: 1.3518678
• Molar Refractivity: 97.6454 cm^3
• Polarizability: 37.22102 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -5.38
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 4