N-{2-[methyl(phenyl)amino]ethyl}piperidine-4-carboxamide

• ChemBase ID: 278051
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: C(=O)(NCCN(c1ccccc1)C)C1CCNCC1
• Canonical SMILES: CN(c1ccccc1)CCNC(=O)C1CCNCC1
• InChI: InChI=1S/C15H23N3O/c1-18(14-5-3-2-4-6-14)12-11-17-15(19)13-7-9-16-10-8-13/h2-6,13,16H,7-12H2,1H3,(H,17,19)
• InChIKey: AJXDRWPCUBUOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[methyl(phenyl)amino]ethyl}piperidine-4-carboxamide
• IUPAC Traditional name: N-{2-[methyl(phenyl)amino]ethyl}piperidine-4-carboxamide
• Synonyms: N-{2-[methyl(phenyl)amino]ethyl}piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD08442095
• PubChem SID: 164333961
• PubChem CID: 16768956

CALCULATED PROPERTIES

• Acid pKa: 16.139488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.061815
• LogD (pH = 7.4): -1.4353764
• Log P: 1.2067304
• Molar Refractivity: 78.3118 cm^3
• Polarizability: 30.051785 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.143

Product Information

• Purity: 95%