1-(piperazine-1-carbonyl)azepane hydrochloride

• ChemBase ID: 24080
• Molecular Formular: C11H22ClN3O
• Molecular Mass: 247.76488
• Monoisotopic Mass: 247.14514002
• SMILES: N1(C(=O)N2CCCCCC2)CCNCC1.Cl
• Canonical SMILES: O=C(N1CCCCCC1)N1CCNCC1.Cl
• InChI: InChI=1S/C11H21N3O.ClH/c15-11(14-9-5-12-6-10-14)13-7-3-1-2-4-8-13;/h12H,1-10H2;1H
• InChIKey: DLXOFQSSDHUJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06635438
• PubChem SID: 160987387
• PubChem CID: 2992287

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