1-(2-aminoethyl)piperidine-4-carboxamide

• ChemBase ID: 236748
• Molecular Formular: C8H17N3O
• Molecular Mass: 171.24008
• Monoisotopic Mass: 171.13716218
• SMILES: C(=O)(C1CCN(CC1)CCN)N
• Canonical SMILES: NCCN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C8H17N3O/c9-3-6-11-4-1-7(2-5-11)8(10)12/h7H,1-6,9H2,(H2,10,12)
• InChIKey: VMZJHEHNQJFIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)piperidine-4-carboxamide
• Synonyms: 1-(2-aminoethyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09731687
• PubChem SID: 164292658
• PubChem CID: 16779800

CALCULATED PROPERTIES

• Acid pKa: 16.751476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.697725
• LogD (pH = 7.4): -3.5167367
• Log P: -1.3406463
• Molar Refractivity: 48.142 cm^3
• Polarizability: 18.999018 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.554

Product Information

• Purity: 95%