ethyl 4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidine-1-carboxylate

• ChemBase ID: 523850
• Molecular Formular: C19H25F3N2O3
• Molecular Mass: 386.4086096
• Monoisotopic Mass: 386.18172733
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)OCC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O3/c1-2-27-18(26)24-10-8-14(9-11-24)6-7-17(25)23-13-15-4-3-5-16(12-15)19(20,21)22/h3-5,12,14H,2,6-11,13H2,1H3,(H,23,25)
• InChIKey: SUMOWDMRMAQNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1184986
• LogD (pH = 7.4): 3.1184986
• Log P: 3.1184988
• Molar Refractivity: 95.4947 cm^3
• Polarizability: 35.9334 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -4.08
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8