1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethan-1-one

• ChemBase ID: 260532
• Molecular Formular: C14H23ClN2O2
• Molecular Mass: 286.79762
• Monoisotopic Mass: 286.14480567
• SMILES: C(=O)(N1CCCCCC1)C1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C14H23ClN2O2/c15-11-13(18)16-9-5-12(6-10-16)14(19)17-7-3-1-2-4-8-17/h12H,1-11H2
• InChIKey: MTGHNEJOAHCQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone
• Synonyms: 1-[4-(azepan-1-ylcarbonyl)piperidin-1-yl]-2-chloroethan-1-one

Database IDs

• MDL Number: MFCD18785430
• PubChem SID: 164316442
• PubChem CID: 52908095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.96285534
• LogD (pH = 7.4): 0.9628625
• Log P: 0.96286255
• Molar Refractivity: 75.753 cm^3
• Polarizability: 29.34134 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.189

Product Information

• Purity: 95%