1-[2-(pyridin-2-yl)ethyl]-1,4-diazepane

• ChemBase ID: 122027
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: N1(CCc2ncccc2)CCCNCC1
• Canonical SMILES: N1CCCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C12H19N3/c1-2-7-14-12(4-1)5-10-15-9-3-6-13-8-11-15/h1-2,4,7,13H,3,5-6,8-11H2
• InChIKey: OYHOYOZEGDULOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-2-yl)ethyl]-1,4-diazepane
• IUPAC Traditional name: 1-[2-(pyridin-2-yl)ethyl]-1,4-diazepane
• Synonyms: 1-(2-(pyridin-2-yl)ethyl)-1,4-diazepane

Database IDs

• PubChem SID: 162216380
• PubChem CID: 8022497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.126281
• LogD (pH = 7.4): -2.1580603
• Log P: 0.53948617
• Molar Refractivity: 62.2418 cm^3
• Polarizability: 24.587406 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true