2-(4-aminopiperidin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one dihydrochloride

• ChemBase ID: 258746
• Molecular Formular: C11H23Cl2N3O
• Molecular Mass: 284.22582
• Monoisotopic Mass: 283.12181773
• SMILES: C(=O)(N1CCCC1)CN1CCC(CC1)N.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)CC(=O)N1CCCC1.Cl.Cl
• InChI: InChI=1S/C11H21N3O.2ClH/c12-10-3-7-13(8-4-10)9-11(15)14-5-1-2-6-14;;/h10H,1-9,12H2;2*1H
• InChIKey: KVOWRLABCVEPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminopiperidin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one dihydrochloride
• IUPAC Traditional name: 2-(4-aminopiperidin-1-yl)-1-(pyrrolidin-1-yl)ethanone dihydrochloride
• Synonyms: 2-(4-aminopiperidin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD11802524
• PubChem SID: 164314656
• PubChem CID: 42937268

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.374039
• LogD (pH = 7.4): -3.8686225
• Log P: -1.0744624
• Molar Refractivity: 60.6111 cm^3
• Polarizability: 23.793373 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): -0.667

Product Information

• Purity: 95%