1-(piperazine-1-carbonyl)azepane

• ChemBase ID: 17323
• Molecular Formular: C11H21N3O
• Molecular Mass: 211.30394
• Monoisotopic Mass: 211.16846231
• SMILES: N1(C(=O)N2CCCCCC2)CCNCC1
• Canonical SMILES: O=C(N1CCCCCC1)N1CCNCC1
• InChI: InChI=1S/C11H21N3O/c15-11(14-9-5-12-6-10-14)13-7-3-1-2-4-8-13/h12H,1-10H2
• InChIKey: JUXPKLBIQOHCHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazine-1-carbonyl)azepane
• IUPAC Traditional name: 1-(piperazine-1-carbonyl)azepane
• Synonyms: Azepan-1-yl-piperazin-1-yl-methanone

Database IDs

• CAS Number: 41340-91-4
• MDL Number: MFCD07186466
• PubChem SID: 160980630
• PubChem CID: 2992288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9813883
• LogD (pH = 7.4): -0.26800984
• Log P: 0.28987685
• Molar Refractivity: 60.2278 cm^3
• Polarizability: 23.405476 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false