[2-(azepan-1-yl)ethyl](ethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase ID: 332953
• Molecular Formular: C15H28N4
• Molecular Mass: 264.40962
• Monoisotopic Mass: 264.23139692
• SMILES: c1(n(ccn1)C)CN(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(Cc1nccn1C)CCN1CCCCCC1
• InChI: InChI=1S/C15H28N4/c1-3-18(14-15-16-8-11-17(15)2)12-13-19-9-6-4-5-7-10-19/h8,11H,3-7,9-10,12-14H2,1-2H3
• InChIKey: DBYKHMPOOXQSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(azepan-1-yl)ethyl](ethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC Traditional name: [2-(azepan-1-yl)ethyl](ethyl)[(1-methylimidazol-2-yl)methyl]amine
• Synonyms: (2-azepan-1-ylethyl)ethyl[(1-methyl-1H-imidazol-2-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0837038
• LogD (pH = 7.4): -0.48445383
• Log P: 1.7634023
• Molar Refractivity: 81.2899 cm^3
• Polarizability: 31.4953 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -2.31
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6