1-cyclopropanecarbonyl-2-(piperidin-4-yl)azepane

• ChemBase ID: 273333
• Molecular Formular: C15H26N2O
• Molecular Mass: 250.37974
• Monoisotopic Mass: 250.20451346
• SMILES: N1(C(=O)C2CC2)C(C2CCNCC2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1C1CCNCC1)C1CC1
• InChI: InChI=1S/C15H26N2O/c18-15(13-5-6-13)17-11-3-1-2-4-14(17)12-7-9-16-10-8-12/h12-14,16H,1-11H2
• InChIKey: CYPKWJZGHDLDQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-2-(piperidin-4-yl)azepane
• IUPAC Traditional name: 1-cyclopropanecarbonyl-2-(piperidin-4-yl)azepane
• Synonyms: 1-cyclopropanecarbonyl-2-(piperidin-4-yl)azepane

Database IDs

• MDL Number: MFCD19381856
• PubChem SID: 164329243
• PubChem CID: 54592808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.565317
• LogD (pH = 7.4): -0.8969941
• Log P: 1.6559209
• Molar Refractivity: 73.0461 cm^3
• Polarizability: 28.905312 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.255

Product Information

• Purity: 95%