1-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 306826
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: N1(Cc2cnccc2)CCCNCC1
• Canonical SMILES: N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C11H17N3/c1-3-11(9-13-4-1)10-14-7-2-5-12-6-8-14/h1,3-4,9,12H,2,5-8,10H2
• InChIKey: MXQPXVVTZOHEKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-(pyridin-3-ylmethyl)-1,4-diazepane

Database IDs

• CAS Number: 874814-64-9
• MDL Number: MFCD06409208

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1835403
• LogD (pH = 7.4): -2.3956487
• Log P: 0.22100154
• Molar Refractivity: 58.0646 cm^3
• Polarizability: 22.817152 Å^3
• Polar Surface Area: 28.16 Å^2