3-methyl-octahydro-1H-pyrido[1,2-a]piperazine

• ChemBase ID: 276403
• Molecular Formular: C9H18N2
• Molecular Mass: 154.25262
• Monoisotopic Mass: 154.14699859
• SMILES: N12CC(NCC1CCCC2)C
• Canonical SMILES: CC1NCC2N(C1)CCCC2
• InChI: InChI=1S/C9H18N2/c1-8-7-11-5-3-2-4-9(11)6-10-8/h8-10H,2-7H2,1H3
• InChIKey: NFFVWTLRGWWYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-octahydro-1H-pyrido[1,2-a]piperazine
• IUPAC Traditional name: 3-methyl-octahydro-1H-pyrido[1,2-a]piperazine
• Synonyms: 3-methyl-octahydro-1H-pyrido[1,2-a]piperazine

Database IDs

• MDL Number: MFCD19285178
• PubChem SID: 164332313
• PubChem CID: 45099409

CALCULATED PROPERTIES

• Log P: 0.98094934
• Molar Refractivity: 46.9745 cm^3
• Polarizability: 18.918522 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7273812
• LogD (pH = 7.4): -1.4993556

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.466

Product Information

• Purity: 95%