N-[3-(piperidin-1-yl)propyl]piperidine-4-carboxamide dihydrochloride

• ChemBase ID: 257283
• Molecular Formular: C14H29Cl2N3O
• Molecular Mass: 326.30556
• Monoisotopic Mass: 325.16876792
• SMILES: C(=O)(C1CCNCC1)NCCCN1CCCCC1.Cl.Cl
• Canonical SMILES: O=C(C1CCNCC1)NCCCN1CCCCC1.Cl.Cl
• InChI: InChI=1S/C14H27N3O.2ClH/c18-14(13-5-8-15-9-6-13)16-7-4-12-17-10-2-1-3-11-17;;/h13,15H,1-12H2,(H,16,18);2*1H
• InChIKey: GXTCINYNLNVJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(piperidin-1-yl)propyl]piperidine-4-carboxamide dihydrochloride
• IUPAC Traditional name: N-[3-(piperidin-1-yl)propyl]piperidine-4-carboxamide dihydrochloride
• Synonyms: N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD11099646
• PubChem SID: 164313193
• PubChem CID: 42933703

CALCULATED PROPERTIES

• Acid pKa: 16.251406
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.2913284
• LogD (pH = 7.4): -4.2208786
• Log P: 0.22593603
• Molar Refractivity: 74.8207 cm^3
• Polarizability: 29.319347 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.487

Product Information

• Purity: 95%