N-{2-[bis(propan-2-yl)amino]ethyl}piperidine-4-carboxamide dihydrochloride

• ChemBase ID: 259988
• Molecular Formular: C14H31Cl2N3O
• Molecular Mass: 328.32144
• Monoisotopic Mass: 327.18441799
• SMILES: C(=O)(NCCN(C(C)C)C(C)C)C1CCNCC1.Cl.Cl
• Canonical SMILES: CC(N(C(C)C)CCNC(=O)C1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C14H29N3O.2ClH/c1-11(2)17(12(3)4)10-9-16-14(18)13-5-7-15-8-6-13;;/h11-13,15H,5-10H2,1-4H3,(H,16,18);2*1H
• InChIKey: IOUWAKSVPRRNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[bis(propan-2-yl)amino]ethyl}piperidine-4-carboxamide dihydrochloride
• IUPAC Traditional name: N-[2-(diisopropylamino)ethyl]piperidine-4-carboxamide dihydrochloride
• Synonyms: N-{2-[bis(propan-2-yl)amino]ethyl}piperidine-4-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD12197091
• PubChem SID: 164315898
• PubChem CID: 42935491

CALCULATED PROPERTIES

• Acid pKa: 16.336353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.768625
• LogD (pH = 7.4): -3.9664223
• Log P: 0.8623761
• Molar Refractivity: 76.1481 cm^3
• Polarizability: 30.05088 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 0.855

Product Information

• Purity: 95%