1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one

• ChemBase ID: 265213
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(C(=O)CCc2ccccc2)CCCNCC1
• Canonical SMILES: O=C(N1CCNCCC1)CCc1ccccc1
• InChI: InChI=1S/C14H20N2O/c17-14(16-11-4-9-15-10-12-16)8-7-13-5-2-1-3-6-13/h1-3,5-6,15H,4,7-12H2
• InChIKey: MJMYUSDGTVLVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
• IUPAC Traditional name: 1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
• Synonyms: 1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one

Database IDs

• MDL Number: MFCD05879205
• PubChem SID: 164321123
• PubChem CID: 16792588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6591889
• LogD (pH = 7.4): -0.026489206
• Log P: 1.2200037
• Molar Refractivity: 69.203 cm^3
• Polarizability: 27.074333 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.023

Product Information

• Purity: 95%