methyl 5-oxo-5-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}pentanoate

• ChemBase ID: 689928
• Molecular Formular: C19H22F3NO4
• Molecular Mass: 385.3774896
• Monoisotopic Mass: 385.15009285
• SMILES: N1(C(=O)CCCC(=O)OC)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3NO4/c1-27-17(25)9-3-8-16(24)23-10-4-6-14(12-23)18(26)13-5-2-7-15(11-13)19(20,21)22/h2,5,7,11,14H,3-4,6,8-10,12H2,1H3
• InChIKey: VPQQAWXDKCTUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-oxo-5-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}pentanoate
• IUPAC Traditional name: methyl 5-oxo-5-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}pentanoate
• Synonyms: methyl 5-oxo-5-{3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}pentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.258913
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6934948
• LogD (pH = 7.4): 2.6934948
• Log P: 2.6934948
• Molar Refractivity: 92.5414 cm^3
• Polarizability: 34.9092 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.36
• LOG S: -4.37
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6