N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide

• ChemBase ID: 431977
• Molecular Formular: C28H31FN2O2
• Molecular Mass: 446.5563432
• Monoisotopic Mass: 446.23695646
• SMILES: N(C(=O)C1CCCCC1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C28H31FN2O2/c29-26-11-9-22(10-12-26)15-18-33-27-8-4-5-24(19-27)21-31(20-23-13-16-30-17-14-23)28(32)25-6-2-1-3-7-25/h4-5,8-14,16-17,19,25H,1-3,6-7,15,18,20-21H2
• InChIKey: IABXOXLRRDSLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide
• Synonyms: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.650404
• LogD (pH = 7.4): 5.758385
• Log P: 5.760005
• Molar Refractivity: 128.577 cm^3
• Polarizability: 49.595337 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.22
• LOG S: -6.16
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9