4-(3-aminopropyl)piperazin-2-one

• ChemBase ID: 308412
• Molecular Formular: C7H15N3O
• Molecular Mass: 157.2135
• Monoisotopic Mass: 157.12151212
• SMILES: C1(=O)NCCN(C1)CCCN
• Canonical SMILES: NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C7H15N3O/c8-2-1-4-10-5-3-9-7(11)6-10/h1-6,8H2,(H,9,11)
• InChIKey: RRUDNGHRYYEPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-aminopropyl)piperazin-2-one
• Synonyms: 4-(3-aminopropyl)-2-piperazinone

Database IDs

• CAS Number: 917562-07-3
• MDL Number: MFCD06797212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.4851375
• LogD (pH = 7.4): -4.422108
• Log P: -1.8236628
• Molar Refractivity: 43.6378 cm^3
• Polarizability: 17.160337 Å^3
• Polar Surface Area: 58.36 Å^2