1-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 306825
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: N1(Cc2ccncc2)CCCNCC1
• Canonical SMILES: N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C11H17N3/c1-4-12-7-9-14(8-1)10-11-2-5-13-6-3-11/h2-3,5-6,12H,1,4,7-10H2
• InChIKey: BSSOBVDBEBZUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-(pyridin-4-ylmethyl)-1,4-diazepane

Database IDs

• CAS Number: 199938-13-1
• MDL Number: MFCD06409209

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2748294
• LogD (pH = 7.4): -2.4195976
• Log P: 0.22100154
• Molar Refractivity: 58.0646 cm^3
• Polarizability: 22.81689 Å^3
• Polar Surface Area: 28.16 Å^2