5-[(1-phenylcyclohexyl)amino]pentanoic acid

• ChemBase ID: 128833
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: O=C(O)CCCCNC1(c2ccccc2)CCCCC1
• Canonical SMILES: OC(=O)CCCCNC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C17H25NO2/c19-16(20)11-5-8-14-18-17(12-6-2-7-13-17)15-9-3-1-4-10-15/h1,3-4,9-10,18H,2,5-8,11-14H2,(H,19,20)
• InChIKey: RZGZMLICFFEUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-phenylcyclohexyl)amino]pentanoic acid
• IUPAC Traditional name: PCAA
• Synonyms: PCAA

Database IDs

• CAS Number: 77160-83-9
• PubChem SID: 162223137
• PubChem CID: 173576
• Chemspider ID: 151498
• Wikipedia Title: PCAA

CALCULATED PROPERTIES

• Acid pKa: 4.3572865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2065637
• LogD (pH = 7.4): 1.2307568
• Log P: 1.2305087
• Molar Refractivity: 80.3498 cm^3
• Polarizability: 31.894339 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true