N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-3-fluorobenzamide

• ChemBase ID: 532503
• Molecular Formular: C24H31FN2O2
• Molecular Mass: 398.5135432
• Monoisotopic Mass: 398.23695646
• SMILES: C(=O)(NCC(Oc1ccc(CN(C2CCCCC2)C)cc1)C)c1cc(F)ccc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C1CCCCC1)C)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H31FN2O2/c1-18(16-26-24(28)20-7-6-8-21(25)15-20)29-23-13-11-19(12-14-23)17-27(2)22-9-4-3-5-10-22/h6-8,11-15,18,22H,3-5,9-10,16-17H2,1-2H3,(H,26,28)
• InChIKey: BKZNVURKHQPFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-3-fluorobenzamide
• IUPAC Traditional name: N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-3-fluorobenzamide
• Synonyms: N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.298187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5475913
• LogD (pH = 7.4): 2.5761943
• Log P: 4.991556
• Molar Refractivity: 114.7774 cm^3
• Polarizability: 44.13025 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.37
• LOG S: -5.26
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8