N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}cyclooctanamine

• ChemBase ID: 843089
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: n1(c2c(CNC3CCCCCCC3)cccn2)cncc1
• Canonical SMILES: C1CCCCC(CC1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C17H24N4/c1-2-4-8-16(9-5-3-1)20-13-15-7-6-10-19-17(15)21-12-11-18-14-21/h6-7,10-12,14,16,20H,1-5,8-9,13H2
• InChIKey: WMYPWIMJNNVHRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}cyclooctanamine
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}cyclooctanamine
• Synonyms: N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}cyclooctanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2940642
• LogD (pH = 7.4): 0.8579128
• Log P: 3.3599522
• Molar Refractivity: 95.6272 cm^3
• Polarizability: 33.228397 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -2.93
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4