N-[(5-fluoro-2-methylphenyl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 429269
• Molecular Formular: C26H28FN3O2
• Molecular Mass: 433.5178232
• Monoisotopic Mass: 433.21655537
• SMILES: C(=O)(NCc1c(ccc(c1)F)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C26H28FN3O2/c1-19-5-8-22(27)16-21(19)17-29-26(31)20-6-9-24(10-7-20)32-25-11-14-30(15-12-25)18-23-4-2-3-13-28-23/h2-10,13,16,25H,11-12,14-15,17-18H2,1H3,(H,29,31)
• InChIKey: HPBJYWXECZCZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-2-methylphenyl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(5-fluoro-2-methylphenyl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(5-fluoro-2-methylbenzyl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2232552
• LogD (pH = 7.4): 3.6883698
• Log P: 3.885566
• Molar Refractivity: 123.7511 cm^3
• Polarizability: 47.221893 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -5.89
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7