1-(4-fluorophenyl)-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-1,4-diazepane

• ChemBase ID: 488518
• Molecular Formular: C20H22FN5
• Molecular Mass: 351.4205832
• Monoisotopic Mass: 351.18592395
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)c1ccc(cn1)Cn1ccnc1
• InChI: InChI=1S/C20H22FN5/c21-18-3-5-19(6-4-18)25-9-1-10-26(13-12-25)20-7-2-17(14-23-20)15-24-11-8-22-16-24/h2-8,11,14,16H,1,9-10,12-13,15H2
• InChIKey: KSIDYUPKFZEMBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)pyridin-2-yl]-1,4-diazepane
• Synonyms: 1-(4-fluorophenyl)-4-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7998456
• LogD (pH = 7.4): 3.1202524
• Log P: 3.2286553
• Molar Refractivity: 102.7377 cm^3
• Polarizability: 37.603878 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.05
• LOG S: -3.51
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4