N-phenyl-3-(piperazin-1-yl)propanamide dihydrochloride

• ChemBase ID: 120899
• Molecular Formular: C13H21Cl2N3O
• Molecular Mass: 306.23134
• Monoisotopic Mass: 305.10616767
• SMILES: C(=O)(CCN1CCNCC1)Nc1ccccc1.Cl.Cl
• Canonical SMILES: O=C(Nc1ccccc1)CCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H19N3O.2ClH/c17-13(15-12-4-2-1-3-5-12)6-9-16-10-7-14-8-11-16;;/h1-5,14H,6-11H2,(H,15,17);2*1H
• InChIKey: ALWIMBAXWJSIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-3-(piperazin-1-yl)propanamide dihydrochloride
• IUPAC Traditional name: N-phenyl-3-(piperazin-1-yl)propanamide dihydrochloride
• Synonyms: N-phenyl-3-(piperazin-1-yl)propanamide dihydrochloride

Database IDs

• PubChem SID: 162215252
• PubChem CID: 56761012

CALCULATED PROPERTIES

• Acid pKa: 14.143078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4492774
• LogD (pH = 7.4): -1.0998638
• Log P: 0.80353904
• Molar Refractivity: 69.8048 cm^3
• Polarizability: 26.743464 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl