4-{1-[(benzyloxy)carbonyl]piperidin-4-yl}benzoic acid

• ChemBase ID: 118447
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: C(=O)(N1CCC(c2ccc(C(=O)O)cc2)CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccc(cc1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C20H21NO4/c22-19(23)18-8-6-16(7-9-18)17-10-12-21(13-11-17)20(24)25-14-15-4-2-1-3-5-15/h1-9,17H,10-14H2,(H,22,23)
• InChIKey: XAOKKIBZXDQKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(benzyloxy)carbonyl]piperidin-4-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[(benzyloxy)carbonyl]piperidin-4-yl}benzoic acid
• Synonyms: 4-{1-[(benzyloxy)carbonyl]piperidin-4-yl}benzoic acid

Database IDs

• CAS Number: 885274-62-4
• MDL Number: MFCD04114995
• PubChem SID: 162103152
• PubChem CID: 49760278

CALCULATED PROPERTIES

• Acid pKa: 4.0673985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2447097
• LogD (pH = 7.4): 0.5704546
• Log P: 3.6896002
• Molar Refractivity: 94.5373 cm^3
• Polarizability: 36.305656 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.756

Product Information

• Purity: 95%