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

• ChemBase ID: 325915
• Molecular Formular: C22H29F3N2O4
• Molecular Mass: 442.4718696
• Monoisotopic Mass: 442.20794208
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(cc1)C(F)(F)F)CC1CCCCO1
• InChI: InChI=1S/C22H29F3N2O4/c1-2-30-19(28)21(15-18-5-3-4-14-31-18)10-12-27(13-11-21)20(29)26-17-8-6-16(7-9-17)22(23,24)25/h6-9,18H,2-5,10-15H2,1H3,(H,26,29)
• InChIKey: XHUBUMMMEBRNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(oxan-2-ylmethyl)-1-{[4-(trifluoromethyl)phenyl]carbamoyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(oxan-2-ylmethyl)-1-{[4-(trifluoromethyl)phenyl]carbamoyl}piperidine-4-carboxylate
• Synonyms: ethyl 4-(tetrahydro-2H-pyran-2-ylmethyl)-1-({[4-(trifluoromethyl)phenyl]amino}carbonyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -6.62
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.9

JChem

• Molar Refractivity: 110.8585 cm^3
• Polarizability: 41.431656 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.379261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.895588
• LogD (pH = 7.4): 3.8955874
• Log P: 3.895588