methyl 2-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]benzoate

• ChemBase ID: 529850
• Molecular Formular: C24H27FN2O4
• Molecular Mass: 426.4805832
• Monoisotopic Mass: 426.19548557
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(F)cccc2)CCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C24H27FN2O4/c1-31-24(30)20-10-4-3-9-19(20)23(29)27-14-6-7-17(16-27)12-13-22(28)26-15-18-8-2-5-11-21(18)25/h2-5,8-11,17H,6-7,12-16H2,1H3,(H,26,28)
• InChIKey: SXJFFDJLNUEBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]benzoate
• IUPAC Traditional name: methyl 2-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]benzoate
• Synonyms: methyl 2-[(3-{3-[(2-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.594433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.342858
• LogD (pH = 7.4): 3.3428583
• Log P: 3.3428583
• Molar Refractivity: 115.984 cm^3
• Polarizability: 43.91749 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -5.67
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7