1-(3-aminopropyl)piperidine-3-carboxamide

• ChemBase ID: 267291
• Molecular Formular: C9H19N3O
• Molecular Mass: 185.26666
• Monoisotopic Mass: 185.15281224
• SMILES: C1(C(=O)N)CN(CCCN)CCC1
• Canonical SMILES: NCCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C9H19N3O/c10-4-2-6-12-5-1-3-8(7-12)9(11)13/h8H,1-7,10H2,(H2,11,13)
• InChIKey: UBWWRWUDJJAJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(3-aminopropyl)piperidine-3-carboxamide
• Synonyms: 1-(3-aminopropyl)piperidine-3-carboxamide

Database IDs

• CAS Number: 915919-60-7
• MDL Number: MFCD08059829
• PubChem SID: 164323201
• PubChem CID: 16791025

CALCULATED PROPERTIES

• Acid pKa: 16.779984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.206966
• LogD (pH = 7.4): -5.1293406
• Log P: -1.1247791
• Molar Refractivity: 52.8534 cm^3
• Polarizability: 20.839008 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): -0.36

Product Information

• Purity: 95%