N-[2-(piperidin-2-yl)ethyl]cyclopentanecarboxamide dihydrochloride

• ChemBase ID: 38268
• Molecular Formular: C13H26Cl2N2O
• Molecular Mass: 297.26434
• Monoisotopic Mass: 296.14221882
• SMILES: C(=O)(NCCC1NCCCC1)C1CCCC1.Cl.Cl
• Canonical SMILES: O=C(C1CCCC1)NCCC1CCCCN1.Cl.Cl
• InChI: InChI=1S/C13H24N2O.2ClH/c16-13(11-5-1-2-6-11)15-10-8-12-7-3-4-9-14-12;;/h11-12,14H,1-10H2,(H,15,16);2*1H
• InChIKey: XYPFVOUHDHNMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidin-2-yl)ethyl]cyclopentanecarboxamide dihydrochloride
• IUPAC Traditional name: N-[2-(piperidin-2-yl)ethyl]cyclopentanecarboxamide dihydrochloride
• Synonyms: Cyclopentanecarboxylic acid (2-piperidin-2-yl-ethyl)-amide dihydrochloride

Database IDs

• MDL Number: MFCD12028536
• PubChem SID: 161001575
• PubChem CID: 46737149

CALCULATED PROPERTIES

• Acid pKa: 16.250608
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7624547
• LogD (pH = 7.4): -1.2771221
• Log P: 1.4680108
• Molar Refractivity: 65.3658 cm^3
• Polarizability: 25.950315 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false