octahydro-1H-pyrido[1,2-a]piperazin-3-one hydrochloride

• ChemBase ID: 245933
• Molecular Formular: C8H15ClN2O
• Molecular Mass: 190.6705
• Monoisotopic Mass: 190.08729079
• SMILES: N12CC(=O)NCC1CCCC2.Cl
• Canonical SMILES: O=C1NCC2N(C1)CCCC2.Cl
• InChI: InChI=1S/C8H14N2O.ClH/c11-8-6-10-4-2-1-3-7(10)5-9-8;/h7H,1-6H2,(H,9,11);1H
• InChIKey: YRHHWRFYFJHUQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-pyrido[1,2-a]piperazin-3-one hydrochloride
• IUPAC Traditional name: octahydropyrido[1,2-a]piperazin-3-one hydrochloride
• Synonyms: octahydro-1H-pyrido[1,2-a]piperazin-3-one hydrochloride

Database IDs

• MDL Number: MFCD23144181
• PubChem SID: 164301843
• PubChem CID: 71757832

CALCULATED PROPERTIES

• Acid pKa: 14.543071
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0469503
• LogD (pH = 7.4): -0.46503657
• Log P: -0.17650552
• Molar Refractivity: 42.6348 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.673

Product Information

• Purity: 95%