4-(4-methylphenoxy)-1-(oxane-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 577989
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: C1(C(=O)O)(CCN(C(=O)C2CCOCC2)CC1)Oc1ccc(cc1)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C1CCOCC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H25NO5/c1-14-2-4-16(5-3-14)25-19(18(22)23)8-10-20(11-9-19)17(21)15-6-12-24-13-7-15/h2-5,15H,6-13H2,1H3,(H,22,23)
• InChIKey: KACQZZSGSGFXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenoxy)-1-(oxane-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-methylphenoxy)-1-(oxane-4-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(4-methylphenoxy)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8484936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.054430973
• LogD (pH = 7.4): -1.5296199
• Log P: 1.7098327
• Molar Refractivity: 92.1598 cm^3
• Polarizability: 35.864117 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.44
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4