4-(ethylamino)piperidine-4-carboxamide

• ChemBase ID: 294435
• Molecular Formular: C8H17N3O
• Molecular Mass: 171.24008
• Monoisotopic Mass: 171.13716218
• SMILES: O=C(C1(NCC)CCNCC1)N
• Canonical SMILES: CCNC1(CCNCC1)C(=O)N
• InChI: InChI=1S/C8H17N3O/c1-2-11-8(7(9)12)3-5-10-6-4-8/h10-11H,2-6H2,1H3,(H2,9,12)
• InChIKey: AVEQCXBQACLXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylamino)piperidine-4-carboxamide
• IUPAC Traditional name: 4-(ethylamino)piperidine-4-carboxamide
• Synonyms: 4-(Ethylamino)piperidine-4-carboxamide

Database IDs

• CAS Number: 84100-54-9
• MDL Number: MFCD00087130
• PubChem SID: 180679966
• PubChem CID: 96573

CALCULATED PROPERTIES

• Acid pKa: 16.44274
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -6.3223534
• LogD (pH = 7.4): -4.128258
• Log P: -1.2931244
• Molar Refractivity: 47.545 cm^3
• Polarizability: 18.999018 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%