1-(pyridine-2-carbonyl)-1,4-diazepane

• ChemBase ID: 262415
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: C(=O)(N1CCCNCC1)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCNCCC1
• InChI: InChI=1S/C11H15N3O/c15-11(10-4-1-2-6-13-10)14-8-3-5-12-7-9-14/h1-2,4,6,12H,3,5,7-9H2
• InChIKey: XPBIZXCSSCIEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(pyridine-2-carbonyl)-1,4-diazepane
• Synonyms: 1-(pyridin-2-ylcarbonyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD09045070
• PubChem SID: 164318325
• PubChem CID: 16772743

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9154522
• LogD (pH = 7.4): -1.2825369
• Log P: -0.036552478
• Molar Refractivity: 58.0217 cm^3
• Polarizability: 22.273674 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.473

Product Information

• Purity: 95%