3-(piperazin-1-yl)-N-(propan-2-yl)propanamide

• ChemBase ID: 125020
• Molecular Formular: C10H21N3O
• Molecular Mass: 199.29324
• Monoisotopic Mass: 199.16846231
• SMILES: C(=O)(CCN1CCNCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)CCN1CCNCC1)C
• InChI: InChI=1S/C10H21N3O/c1-9(2)12-10(14)3-6-13-7-4-11-5-8-13/h9,11H,3-8H2,1-2H3,(H,12,14)
• InChIKey: GMSHQFPHORXMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)-N-(propan-2-yl)propanamide
• IUPAC Traditional name: N-isopropyl-3-(piperazin-1-yl)propanamide
• Synonyms: N-isopropyl-3-(piperazin-1-yl)propanamide

Database IDs

• PubChem SID: 162219373
• PubChem CID: 13270100

CALCULATED PROPERTIES

• Acid pKa: 16.207527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6949525
• LogD (pH = 7.4): -2.3452895
• Log P: -0.4406464
• Molar Refractivity: 57.4138 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true