4-methyl-1-(piperazin-1-yl)pentan-1-one

• ChemBase ID: 262018
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: N1(C(=O)CCC(C)C)CCNCC1
• Canonical SMILES: CC(CCC(=O)N1CCNCC1)C
• InChI: InChI=1S/C10H20N2O/c1-9(2)3-4-10(13)12-7-5-11-6-8-12/h9,11H,3-8H2,1-2H3
• InChIKey: WTTMKNYUCLJJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(piperazin-1-yl)pentan-1-one
• IUPAC Traditional name: 4-methyl-1-(piperazin-1-yl)pentan-1-one
• Synonyms: 4-methyl-1-(piperazin-1-yl)pentan-1-one

Database IDs

• MDL Number: MFCD11169684
• PubChem SID: 164317928
• PubChem CID: 20596588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5170677
• LogD (pH = 7.4): 0.19698632
• Log P: 0.7578277
• Molar Refractivity: 53.3922 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.159

Product Information

• Purity: 95%