1-(piperidin-4-yl)-4-(propan-2-yl)piperazine

• ChemBase ID: 244410
• Molecular Formular: C12H25N3
• Molecular Mass: 211.347
• Monoisotopic Mass: 211.20484782
• SMILES: N1(CCN(CC1)C(C)C)C1CCNCC1
• Canonical SMILES: CC(N1CCN(CC1)C1CCNCC1)C
• InChI: InChI=1S/C12H25N3/c1-11(2)14-7-9-15(10-8-14)12-3-5-13-6-4-12/h11-13H,3-10H2,1-2H3
• InChIKey: PXULXXQIHKDVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)-4-(propan-2-yl)piperazine
• IUPAC Traditional name: 1-isopropyl-4-(piperidin-4-yl)piperazine
• Synonyms: 1-(piperidin-4-yl)-4-(propan-2-yl)piperazine

Database IDs

• MDL Number: MFCD11586674
• PubChem SID: 164300320
• PubChem CID: 28283030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.7148685
• LogD (pH = 7.4): -3.4488995
• Log P: 0.45443022
• Molar Refractivity: 65.362 cm^3
• Polarizability: 25.977915 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): -0.402

Product Information

• Purity: 95%