ethyl 3-({3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}amino)propanoate

• ChemBase ID: 577149
• Molecular Formular: C19H23F3N2O4
• Molecular Mass: 400.3921296
• Monoisotopic Mass: 400.16099189
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O4/c1-2-28-16(25)9-10-23-18(27)24-11-3-4-14(12-24)17(26)13-5-7-15(8-6-13)19(20,21)22/h5-8,14H,2-4,9-12H2,1H3,(H,23,27)
• InChIKey: QHBNVAZEBKINCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-({3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}amino)propanoate
• IUPAC Traditional name: ethyl 3-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonylamino}propanoate
• Synonyms: ethyl N-({3-[4-(trifluoromethyl)benzoyl]-1-piperidinyl}carbonyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.385998
• LogD (pH = 7.4): 2.385998
• Log P: 2.385998
• Molar Refractivity: 96.1531 cm^3
• Polarizability: 36.07765 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: 3.91
• LOG S: -6.25
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5