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

• ChemBase ID: 241053
• Molecular Formular: C12H25N3
• Molecular Mass: 211.347
• Monoisotopic Mass: 211.20484782
• SMILES: N1(CCC(N2CCNCC2)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)N1CCNCC1)C
• InChI: InChI=1S/C12H25N3/c1-11(2)14-7-3-12(4-8-14)15-9-5-13-6-10-15/h11-13H,3-10H2,1-2H3
• InChIKey: JCAHFZWKTGBWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11586645
• PubChem SID: 164296963
• PubChem CID: 28282971

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.050892
• LogD (pH = 7.4): -3.54995
• 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: 46 - 48°C
• Hydrophobicity(logP): 0.568

Product Information

• Purity: 95%