N-[3-(2-methylpropoxy)propyl]piperidine-4-carboxamide

• ChemBase ID: 257386
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: C(=O)(C1CCNCC1)NCCCOCC(C)C
• Canonical SMILES: CC(COCCCNC(=O)C1CCNCC1)C
• InChI: InChI=1S/C13H26N2O2/c1-11(2)10-17-9-3-6-15-13(16)12-4-7-14-8-5-12/h11-12,14H,3-10H2,1-2H3,(H,15,16)
• InChIKey: AVYZSKPBKGGQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methylpropoxy)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(2-methylpropoxy)propyl]piperidine-4-carboxamide
• Synonyms: N-(3-isobutoxypropyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD08443281
• PubChem SID: 164313296
• PubChem CID: 16770021

CALCULATED PROPERTIES

• Acid pKa: 16.196993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6717196
• LogD (pH = 7.4): -2.087291
• Log P: 0.55425304
• Molar Refractivity: 69.4473 cm^3
• Polarizability: 27.371313 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.544

Product Information

• Purity: 95%