4-(4-methylbenzoyl)piperidine

• ChemBase ID: 173364
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: C1NCCC(C1)C(=O)c1ccc(cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)C)C1CCNCC1
• InChI: InChI=1S/C13H17NO/c1-10-2-4-11(5-3-10)13(15)12-6-8-14-9-7-12/h2-5,12,14H,6-9H2,1H3
• InChIKey: REVMVHLEQMHABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74130-04-4
• PubChem SID: 164229274
• PubChem CID: 650781

CALCULATED PROPERTIES

• Acid pKa: 16.738586
• 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: 24.006292 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White to Light Brown Solid
• Melting Point: 68-70°C