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

• ChemBase ID: 279374
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: C(=O)(NCCN(Cc1ccccc1)C)C1CCNCC1
• Canonical SMILES: CN(Cc1ccccc1)CCNC(=O)C1CCNCC1
• InChI: InChI=1S/C16H25N3O/c1-19(13-14-5-3-2-4-6-14)12-11-18-16(20)15-7-9-17-10-8-15/h2-6,15,17H,7-13H2,1H3,(H,18,20)
• InChIKey: BUZUNLFPRMWKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233659
• PubChem SID: 164335284
• PubChem CID: 54595261

CALCULATED PROPERTIES

• Acid pKa: 16.094036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.8537803
• LogD (pH = 7.4): -2.4955485
• Log P: 1.0400833
• Molar Refractivity: 82.4259 cm^3
• Polarizability: 32.28566 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.035

Product Information

• Purity: 95%