N-(piperidin-3-yl)butanamide

• ChemBase ID: 267781
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C(=O)(NC1CNCCC1)CCC
• Canonical SMILES: CCCC(=O)NC1CCCNC1
• InChI: InChI=1S/C9H18N2O/c1-2-4-9(12)11-8-5-3-6-10-7-8/h8,10H,2-7H2,1H3,(H,11,12)
• InChIKey: JBTMXZAUERTTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-3-yl)butanamide
• IUPAC Traditional name: N-(piperidin-3-yl)butanamide
• Synonyms: N-(piperidin-3-yl)butanamide

Database IDs

• MDL Number: MFCD09805842
• PubChem SID: 164323691
• PubChem CID: 20121225

CALCULATED PROPERTIES

• Acid pKa: 16.158413
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7360995
• LogD (pH = 7.4): -1.6563026
• Log P: 0.43965337
• Molar Refractivity: 48.5261 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 0.622

Product Information

• Purity: 95%