4-(piperidin-4-ylmethyl)piperazin-2-one dihydrochloride

• ChemBase ID: 47966
• Molecular Formular: C10H21Cl2N3O
• Molecular Mass: 270.19924
• Monoisotopic Mass: 269.10616767
• SMILES: N1(CC(=O)NCC1)CC1CCNCC1.Cl.Cl
• Canonical SMILES: O=C1NCCN(C1)CC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H19N3O.2ClH/c14-10-8-13(6-5-12-10)7-9-1-3-11-4-2-9;;/h9,11H,1-8H2,(H,12,14);2*1H
• InChIKey: MEXDWBMPJDVWKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-ylmethyl)piperazin-2-one dihydrochloride
• IUPAC Traditional name: 4-(piperidin-4-ylmethyl)piperazin-2-one dihydrochloride
• Synonyms: 4-(4-Piperidinylmethyl)-2-piperazinone dihydrochloride

Database IDs

• MDL Number: MFCD13561523
• PubChem SID: 162052729
• PubChem CID: 56831567

CALCULATED PROPERTIES

• Acid pKa: 14.653257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.2224207
• LogD (pH = 7.4): -4.1192007
• Log P: -0.9822798
• Molar Refractivity: 55.797 cm^3
• Polarizability: 21.952879 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false