1-(4-aminopiperidin-1-yl)-3-(1H-imidazol-1-yl)propan-1-one dihydrochloride

• ChemBase ID: 263123
• Molecular Formular: C11H20Cl2N4O
• Molecular Mass: 295.2087
• Monoisotopic Mass: 294.10141664
• SMILES: N1(C(=O)CCn2cncc2)CCC(CC1)N.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)C(=O)CCn1cncc1.Cl.Cl
• InChI: InChI=1S/C11H18N4O.2ClH/c12-10-1-6-15(7-2-10)11(16)3-5-14-8-4-13-9-14;;/h4,8-10H,1-3,5-7,12H2;2*1H
• InChIKey: LPSJWGFDGLYIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopiperidin-1-yl)-3-(1H-imidazol-1-yl)propan-1-one dihydrochloride
• IUPAC Traditional name: 1-(4-aminopiperidin-1-yl)-3-(imidazol-1-yl)propan-1-one dihydrochloride
• Synonyms: 1-(4-aminopiperidin-1-yl)-3-(1H-imidazol-1-yl)propan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD13195977
• PubChem SID: 164319033
• PubChem CID: 45792246

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.905243
• LogD (pH = 7.4): -3.8720763
• Log P: -1.3549647
• Molar Refractivity: 61.6909 cm^3
• Polarizability: 23.887238 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.634

Product Information

• Purity: 95%