1-(4-aminopiperidin-1-yl)-3-phenylpropan-1-one hydrochloride

• ChemBase ID: 258660
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: N1(C(=O)CCc2ccccc2)CCC(CC1)N.Cl
• Canonical SMILES: NC1CCN(CC1)C(=O)CCc1ccccc1.Cl
• InChI: InChI=1S/C14H20N2O.ClH/c15-13-8-10-16(11-9-13)14(17)7-6-12-4-2-1-3-5-12;/h1-5,13H,6-11,15H2;1H
• InChIKey: ZMLQTZOTSHJOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopiperidin-1-yl)-3-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-aminopiperidin-1-yl)-3-phenylpropan-1-one hydrochloride
• Synonyms: 1-(4-aminopiperidin-1-yl)-3-phenylpropan-1-one hydrochloride

Database IDs

• MDL Number: MFCD11802849
• PubChem SID: 164314570
• PubChem CID: 42937472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1106775
• LogD (pH = 7.4): -1.541743
• Log P: 0.9071501
• Molar Refractivity: 68.964 cm^3
• Polarizability: 27.074333 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.091

Product Information

• Purity: 95%