methyl 4-oxo-4-{4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidin-1-yl}butanoate

• ChemBase ID: 630775
• Molecular Formular: C21H27F3N2O4
• Molecular Mass: 428.4452896
• Monoisotopic Mass: 428.19229201
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)CCC(=O)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N2O4/c1-30-20(29)8-7-19(28)26-11-9-15(10-12-26)5-6-18(27)25-14-16-3-2-4-17(13-16)21(22,23)24/h2-4,13,15H,5-12,14H2,1H3,(H,25,27)
• InChIKey: MLCSPLWYFIEDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-4-{4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidin-1-yl}butanoate
• IUPAC Traditional name: methyl 4-oxo-4-{4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidin-1-yl}butanoate
• Synonyms: methyl 4-oxo-4-[4-(3-oxo-3-{[3-(trifluoromethyl)benzyl]amino}propyl)-1-piperidinyl]butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.040677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1131563
• LogD (pH = 7.4): 2.1131563
• Log P: 2.1131566
• Molar Refractivity: 104.7849 cm^3
• Polarizability: 39.723587 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -5.34
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8