(1-benzoylpiperidin-4-yl)methanamine

• ChemBase ID: 277556
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(N1CCC(CC1)CN)c1ccccc1
• Canonical SMILES: NCC1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C13H18N2O/c14-10-11-6-8-15(9-7-11)13(16)12-4-2-1-3-5-12/h1-5,11H,6-10,14H2
• InChIKey: RKXTXWBKNWENJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzoylpiperidin-4-yl)methanamine
• IUPAC Traditional name: (1-benzoylpiperidin-4-yl)methanamine
• Synonyms: (1-benzoylpiperidin-4-yl)methanamine

Database IDs

• MDL Number: MFCD10016285
• PubChem SID: 164333466
• PubChem CID: 22293033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0725496
• LogD (pH = 7.4): -1.4600601
• Log P: 0.94301677
• Molar Refractivity: 65.1296 cm^3
• Polarizability: 25.008526 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 0.432

Product Information

• Purity: 95%