1-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 307310
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: N1(c2c(cncc2)C)CCCNCC1
• Canonical SMILES: Cc1cnccc1N1CCNCCC1
• InChI: InChI=1S/C11H17N3/c1-10-9-13-5-3-11(10)14-7-2-4-12-6-8-14/h3,5,9,12H,2,4,6-8H2,1H3
• InChIKey: GGINBDYFBDUALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-(3-methylpyridin-4-yl)-1,4-diazepane

Database IDs

• CAS Number: 915919-81-2
• MDL Number: MFCD08059936

CALCULATED PROPERTIES

• LogD (pH = 5.5): -3.272237
• LogD (pH = 7.4): -2.2134078
• Log P: 0.90107
• Molar Refractivity: 58.9917 cm^3
• Polarizability: 22.34117 Å^3
• Polar Surface Area: 28.16 Å^2
• H Acceptors: 3
• H Donor: 1