N-[(4-fluorophenyl)methyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase ID: 381846
• Molecular Formular: C30H30FN5O2
• Molecular Mass: 511.5899032
• Monoisotopic Mass: 511.23835345
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NCc1ccc(F)cc1)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C30H30FN5O2/c31-26-10-7-23(8-11-26)20-34-29(37)22-38-28-12-9-24(30-32-13-4-14-33-30)19-25(28)21-35-15-17-36(18-16-35)27-5-2-1-3-6-27/h1-14,19H,15-18,20-22H2,(H,34,37)
• InChIKey: XFQVVTICSZZRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• Synonyms: N-(4-fluorobenzyl)-2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468034
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8549693
• LogD (pH = 7.4): 4.4731765
• Log P: 4.79823
• Molar Refractivity: 157.3204 cm^3
• Polarizability: 56.198914 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.78
• LOG S: -5.92
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 9