1-cyclohexyl-1,4-diazepane

• ChemBase ID: 306828
• Molecular Formular: C11H22N2
• Molecular Mass: 182.30578
• Monoisotopic Mass: 182.17829871
• SMILES: N1(C2CCCCC2)CCCNCC1
• Canonical SMILES: C1CCC(CC1)N1CCNCCC1
• InChI: InChI=1S/C11H22N2/c1-2-5-11(6-3-1)13-9-4-7-12-8-10-13/h11-12H,1-10H2
• InChIKey: YZRJEERFPFFTLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-1,4-diazepane
• IUPAC Traditional name: 1-cyclohexyl-1,4-diazepane
• Synonyms: 1-cyclohexyl-1,4-diazepane

Database IDs

• CAS Number: 59039-67-7
• MDL Number: MFCD09055248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8247337
• LogD (pH = 7.4): -1.7637155
• Log P: 1.5134714
• Molar Refractivity: 56.6231 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 15.27 Å^2