1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 77426
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: N1(C(=O)C23CC4(c5ccc(cc5)C)CC(C2)CC(C4)C3)CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)C12CC3CC(C1)CC(C2)(C3)c1ccc(cc1)C
• InChI: InChI=1S/C24H31NO3/c1-16-2-4-20(5-3-16)23-11-17-10-18(12-23)14-24(13-17,15-23)22(28)25-8-6-19(7-9-25)21(26)27/h2-5,17-19H,6-15H2,1H3,(H,26,27)
• InChIKey: REJTXKYACPXPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
• Synonyms: 1-[3-(4-Methylphenyl)adamant-1-ylcarbonyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 162103888
• PubChem CID: 24220784

CALCULATED PROPERTIES

• Acid pKa: 4.173835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6956007
• LogD (pH = 7.4): 0.9884832
• Log P: 4.040569
• Molar Refractivity: 107.9971 cm^3
• Polarizability: 42.201283 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant