2-(4-fluorophenyl)-N-{[4-hydroxy-1-(pyridin-3-ylmethyl)azepan-4-yl]methyl}acetamide

• ChemBase ID: 839660
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: N1(Cc2cnccc2)CCC(CNC(=O)Cc2ccc(F)cc2)(O)CCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCC1(O)CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H26FN3O2/c22-19-6-4-17(5-7-19)13-20(26)24-16-21(27)8-2-11-25(12-9-21)15-18-3-1-10-23-14-18/h1,3-7,10,14,27H,2,8-9,11-13,15-16H2,(H,24,26)
• InChIKey: GVWRCDBZZBSZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-N-{[4-hydroxy-1-(pyridin-3-ylmethyl)azepan-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-fluorophenyl)-N-{[4-hydroxy-1-(pyridin-3-ylmethyl)azepan-4-yl]methyl}acetamide
• Synonyms: 2-(4-fluorophenyl)-N-{[4-hydroxy-1-(3-pyridinylmethyl)-4-azepanyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4050791
• LogD (pH = 7.4): 0.34950498
• Log P: 1.4550657
• Molar Refractivity: 103.0342 cm^3
• Polarizability: 39.717197 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.37
• LOG S: -0.92
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6