4-{[3-(2-{4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl}morpholine

• ChemBase ID: 548046
• Molecular Formular: C30H34FN3O3
• Molecular Mass: 503.6076632
• Monoisotopic Mass: 503.25842018
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN2CCOCC2)ccc1)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)N1CCN(CC1)CCOc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C30H34FN3O3/c31-28-8-3-6-26(22-28)25-5-2-7-27(21-25)30(35)34-12-10-32(11-13-34)16-19-37-29-9-1-4-24(20-29)23-33-14-17-36-18-15-33/h1-9,20-22H,10-19,23H2
• InChIKey: CEGNHGJZMFZLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-{4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-{[3-(2-{4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl}morpholine
• Synonyms: 4-[3-(2-{4-[(3'-fluoro-3-biphenylyl)carbonyl]-1-piperazinyl}ethoxy)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.05252
• LogD (pH = 7.4): 4.148727
• Log P: 4.275231
• Molar Refractivity: 144.5019 cm^3
• Polarizability: 56.571342 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.06
• LOG S: -3.67
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 8