2-[3-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetamide

• ChemBase ID: 513311
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O2/c23-20-10-8-17(9-11-20)6-7-18-4-2-12-25(14-18)15-19-3-1-5-21(13-19)27-16-22(24)26/h1,3,5,8-11,13,18H,2,4,6-7,12,14-16H2,(H2,24,26)
• InChIKey: WTPLQLLNFMZXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetamide
• IUPAC Traditional name: 2-[3-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetamide
• Synonyms: 2-[3-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52076584
• LogD (pH = 7.4): 2.0113888
• Log P: 3.8089943
• Molar Refractivity: 105.0977 cm^3
• Polarizability: 40.588978 Å^3
• Polar Surface Area: 55.56 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: 3.82
• LOG S: -5.16
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 8