2-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-1-methylazepane

• ChemBase ID: 576041
• Molecular Formular: C21H32FN3O2
• Molecular Mass: 377.4960832
• Monoisotopic Mass: 377.2478555
• SMILES: C(=O)(N1CCN(CC1)CCCOc1ccc(F)cc1)C1N(C)CCCCC1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCN(CC1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C21H32FN3O2/c1-23-11-4-2-3-6-20(23)21(26)25-15-13-24(14-16-25)12-5-17-27-19-9-7-18(22)8-10-19/h7-10,20H,2-6,11-17H2,1H3
• InChIKey: STAOWWQBWYRCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-1-methylazepane
• IUPAC Traditional name: 2-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-1-methylazepane
• Synonyms: 2-({4-[3-(4-fluorophenoxy)propyl]-1-piperazinyl}carbonyl)-1-methylazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4994379
• LogD (pH = 7.4): 1.3821179
• Log P: 2.5092843
• Molar Refractivity: 105.8607 cm^3
• Polarizability: 41.08839 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.23
• LOG S: -4.71
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6