4-fluoro-N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 347463
• Molecular Formular: C27H22F2N2O2
• Molecular Mass: 444.4725864
• Monoisotopic Mass: 444.16493439
• SMILES: N(C(=O)c1ccc(cc1)F)(Cc1ccc(OCc2cc(F)ccc2)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCc1cccc(c1)F
• InChI: InChI=1S/C27H22F2N2O2/c28-24-8-6-23(7-9-24)27(32)31(18-21-12-14-30-15-13-21)17-20-4-10-26(11-5-20)33-19-22-2-1-3-25(29)16-22/h1-16H,17-19H2
• InChIKey: GTRBHMFMYIYOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: 4-fluoro-N-{4-[(3-fluorobenzyl)oxy]benzyl}-N-(4-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2451205
• LogD (pH = 7.4): 5.3530984
• Log P: 5.3547177
• Molar Refractivity: 123.5067 cm^3
• Polarizability: 46.540203 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.49
• LOG S: -6.5
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8