N-butyl-6-methylpiperidine-3-carboxamide

• ChemBase ID: 262572
• Molecular Formular: C11H22N2O
• Molecular Mass: 198.30518
• Monoisotopic Mass: 198.17321333
• SMILES: C1(C(=O)NCCCC)CNC(CC1)C
• Canonical SMILES: CCCCNC(=O)C1CCC(NC1)C
• InChI: InChI=1S/C11H22N2O/c1-3-4-7-12-11(14)10-6-5-9(2)13-8-10/h9-10,13H,3-8H2,1-2H3,(H,12,14)
• InChIKey: VWMDCAFVHXEDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-6-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-butyl-6-methylpiperidine-3-carboxamide
• Synonyms: N-butyl-6-methylpiperidine-3-carboxamide

Database IDs

• MDL Number: MFCD09932332
• PubChem SID: 164318482
• PubChem CID: 24693888

CALCULATED PROPERTIES

• Acid pKa: 16.327574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0022955
• LogD (pH = 7.4): -1.052725
• Log P: 1.1933471
• Molar Refractivity: 57.9326 cm^3
• Polarizability: 22.99533 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.67

Product Information

• Purity: 95%