1-{1-phenyl-2-[2-(pyridin-3-yl)-1H-imidazol-1-yl]ethyl}azepane

• ChemBase ID: 550138
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: n1(c(ncc1)c1cnccc1)CC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: C1CCCN(CC1)C(c1ccccc1)Cn1ccnc1c1cccnc1
• InChI: InChI=1S/C22H26N4/c1-2-7-15-25(14-6-1)21(19-9-4-3-5-10-19)18-26-16-13-24-22(26)20-11-8-12-23-17-20/h3-5,8-13,16-17,21H,1-2,6-7,14-15,18H2
• InChIKey: JWVCZFJLQHSLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-phenyl-2-[2-(pyridin-3-yl)-1H-imidazol-1-yl]ethyl}azepane
• IUPAC Traditional name: 1-{1-phenyl-2-[2-(pyridin-3-yl)imidazol-1-yl]ethyl}azepane
• Synonyms: 1-[1-phenyl-2-(2-pyridin-3-yl-1H-imidazol-1-yl)ethyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24672167
• LogD (pH = 7.4): 1.6261281
• Log P: 3.983369
• Molar Refractivity: 115.8991 cm^3
• Polarizability: 41.615585 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.92
• LOG S: -4.07
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5