4-(3-methylbenzoyl)piperidine

• ChemBase ID: 173363
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: C1NCCC(C1)C(=O)c1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)C1CCNCC1
• InChI: InChI=1S/C13H17NO/c1-10-3-2-4-12(9-10)13(15)11-5-7-14-8-6-11/h2-4,9,11,14H,5-8H2,1H3
• InChIKey: RCPUYLAUEQCVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbenzoyl)piperidine
• IUPAC Traditional name: 4-(3-methylbenzoyl)piperidine
• Synonyms: (3-Methylphenyl)-4-piperidinyl-methanone; 4-(3-Methylbenzoyl)piperidine

Database IDs

• CAS Number: 344334-10-7
• PubChem SID: 164229273
• PubChem CID: 3266367

CALCULATED PROPERTIES

• Acid pKa: 16.62294
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0741651
• LogD (pH = 7.4): -0.419385
• Log P: 2.1478927
• Molar Refractivity: 61.9336 cm^3
• Polarizability: 24.006357 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Yellow Oil

Safety Information

• Storage Condition: Refrigerator