2-(azepan-1-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 575668
• Molecular Formular: C19H28FN3O
• Molecular Mass: 333.4435232
• Monoisotopic Mass: 333.22164075
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)CN1CCCCCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C19H28FN3O/c20-17-6-8-18(9-7-17)22-12-5-13-23(15-14-22)19(24)16-21-10-3-1-2-4-11-21/h6-9H,1-5,10-16H2
• InChIKey: NDACFFQEAHCFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(azepan-1-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-(1-azepanylacetyl)-4-(4-fluorophenyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18322332
• LogD (pH = 7.4): 1.600914
• Log P: 2.5443985
• Molar Refractivity: 96.0617 cm^3
• Polarizability: 36.33968 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -4.43
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3