1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 784061
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: C(=O)(CC(n1cncc1)C)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CC(n1cncc1)C
• InChI: InChI=1S/C18H23FN4O/c1-15(23-10-7-20-14-23)13-18(24)22-9-2-8-21(11-12-22)17-5-3-16(19)4-6-17/h3-7,10,14-15H,2,8-9,11-13H2,1H3
• InChIKey: CONWLAHITWXJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(imidazol-1-yl)butan-1-one
• Synonyms: 1-(4-fluorophenyl)-4-[3-(1H-imidazol-1-yl)butanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2383186
• LogD (pH = 7.4): 1.7263101
• Log P: 1.7913339
• Molar Refractivity: 92.3583 cm^3
• Polarizability: 34.600536 Å^3
• Polar Surface Area: 41.37 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: 1.7
• LOG S: -3.06
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4