1-(morpholin-4-yl)-4-(piperazin-1-yl)butan-1-one

• ChemBase ID: 267130
• Molecular Formular: C12H23N3O2
• Molecular Mass: 241.32992
• Monoisotopic Mass: 241.17902699
• SMILES: N1(C(=O)CCCN2CCNCC2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCCN1CCNCC1
• InChI: InChI=1S/C12H23N3O2/c16-12(15-8-10-17-11-9-15)2-1-5-14-6-3-13-4-7-14/h13H,1-11H2
• InChIKey: JIIMOZGXTJELIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-4-(piperazin-1-yl)butan-1-one
• IUPAC Traditional name: 1-(morpholin-4-yl)-4-(piperazin-1-yl)butan-1-one
• Synonyms: 1-(morpholin-4-yl)-4-(piperazin-1-yl)butan-1-one

Database IDs

• MDL Number: MFCD11645198
• PubChem SID: 164323040
• PubChem CID: 43348648

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.190541
• LogD (pH = 7.4): -2.8384588
• Log P: -0.9201926
• Molar Refractivity: 66.9726 cm^3
• Polarizability: 26.335466 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.148

Product Information

• Purity: 95%