N-(piperidin-4-yl)benzamide

• ChemBase ID: 84762
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N(C1CCNCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NC1CCNCC1
• InChI: InChI=1S/C12H16N2O/c15-12(10-4-2-1-3-5-10)14-11-6-8-13-9-7-11/h1-5,11,13H,6-9H2,(H,14,15)
• InChIKey: JMQDNLCNCDSHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-4-yl)benzamide
• IUPAC Traditional name: N-(piperidin-4-yl)benzamide
• Synonyms: N-(4-Piperidinyl)benzamide; 4-Benzamidopiperidine hydrate; N-piperidin-4-ylbenzamide; 4-苯氨基哌啶水合物

Database IDs

• CAS Number: 33953-37-6
• EC Number: 251-759-1
• MDL Number: MFCD01314226
• PubChem SID: 162071878
• PubChem CID: 118120

CALCULATED PROPERTIES

• Acid pKa: 15.096953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5288825
• LogD (pH = 7.4): -1.8445644
• Log P: 0.69132036
• Molar Refractivity: 60.1895 cm^3
• Polarizability: 23.165167 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-146°C; 138 - 140°C
• Hydrophobicity(logP): 0.473

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%