methyl 2-(3-{[(4-fluorophenyl)formamido]methyl}piperidine-1-carbonyl)benzoate

• ChemBase ID: 323808
• Molecular Formular: C22H23FN2O4
• Molecular Mass: 398.4274232
• Monoisotopic Mass: 398.16418545
• SMILES: C(=O)(N1CC(CNC(=O)c2ccc(cc2)F)CCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O4/c1-29-22(28)19-7-3-2-6-18(19)21(27)25-12-4-5-15(14-25)13-24-20(26)16-8-10-17(23)11-9-16/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,24,26)
• InChIKey: AZIWMCUUDHSEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-{[(4-fluorophenyl)formamido]methyl}piperidine-1-carbonyl)benzoate
• IUPAC Traditional name: methyl 2-(3-{[(4-fluorophenyl)formamido]methyl}piperidine-1-carbonyl)benzoate
• Synonyms: methyl 2-[(3-{[(4-fluorobenzoyl)amino]methyl}-1-piperidinyl)carbonyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8037732
• LogD (pH = 7.4): 2.8037734
• Log P: 2.8037734
• Molar Refractivity: 107.3868 cm^3
• Polarizability: 40.042973 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -5.65
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5