methyl 4-({4-[2-(2-fluorophenyl)-1-(N-methyl-1-thiophen-2-ylformamido)ethyl]piperidin-1-yl}methyl)benzoate

• ChemBase ID: 842201
• Molecular Formular: C28H31FN2O3S
• Molecular Mass: 494.6207432
• Monoisotopic Mass: 494.20394208
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)C)c1sccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H31FN2O3S/c1-30(27(32)26-8-5-17-35-26)25(18-23-6-3-4-7-24(23)29)21-13-15-31(16-14-21)19-20-9-11-22(12-10-20)28(33)34-2/h3-12,17,21,25H,13-16,18-19H2,1-2H3
• InChIKey: PNRBAWGMSCBBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({4-[2-(2-fluorophenyl)-1-(N-methyl-1-thiophen-2-ylformamido)ethyl]piperidin-1-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-({4-[2-(2-fluorophenyl)-1-(N-methyl-1-thiophen-2-ylformamido)ethyl]piperidin-1-yl}methyl)benzoate
• Synonyms: methyl 4-[(4-{2-(2-fluorophenyl)-1-[methyl(2-thienylcarbonyl)amino]ethyl}-1-piperidinyl)methyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8080726
• LogD (pH = 7.4): 4.5710726
• Log P: 5.61508
• Molar Refractivity: 137.9809 cm^3
• Polarizability: 52.464508 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.83
• LOG S: -5.15
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8