1-(4-aminobutyl)piperidine-4-carboxamide

• ChemBase ID: 257278
• Molecular Formular: C10H21N3O
• Molecular Mass: 199.29324
• Monoisotopic Mass: 199.16846231
• SMILES: C(=O)(C1CCN(CC1)CCCCN)N
• Canonical SMILES: NCCCCN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C10H21N3O/c11-5-1-2-6-13-7-3-9(4-8-13)10(12)14/h9H,1-8,11H2,(H2,12,14)
• InChIKey: MVYNFOPEZAXFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobutyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-aminobutyl)piperidine-4-carboxamide
• Synonyms: 1-(4-aminobutyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09810956
• PubChem SID: 164313188
• PubChem CID: 20118838

CALCULATED PROPERTIES

• Acid pKa: 16.667034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.208931
• LogD (pH = 7.4): -5.639751
• Log P: -0.7633239
• Molar Refractivity: 57.652 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.356

Product Information

• Purity: 95%