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

• ChemBase ID: 719630
• Molecular Formular: C20H25F3N2O4
• Molecular Mass: 414.4187096
• Monoisotopic Mass: 414.17664195
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N2O4/c1-29-19(28)11-10-18(27)25-12-2-3-14(13-25)4-9-17(26)24-16-7-5-15(6-8-16)20(21,22)23/h5-8,14H,2-4,9-13H2,1H3,(H,24,26)
• InChIKey: HKDKRVIAMAMVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4842055
• LogD (pH = 7.4): 2.4842055
• Log P: 2.4842055
• Molar Refractivity: 101.6537 cm^3
• Polarizability: 37.899666 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -5.68
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7