ethyl 1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase ID: 771110
• Molecular Formular: C19H22F3N5O3
• Molecular Mass: 425.4048896
• Monoisotopic Mass: 425.16747425
• SMILES: n1(nnnc1)CC(=O)N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Cn1cnnn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N5O3/c1-2-30-17(29)18(11-14-4-3-5-15(10-14)19(20,21)22)6-8-26(9-7-18)16(28)12-27-13-23-24-25-27/h3-5,10,13H,2,6-9,11-12H2,1H3
• InChIKey: MRBLKSOLDUNEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• Synonyms: ethyl 1-(1H-tetrazol-1-ylacetyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0591526
• LogD (pH = 7.4): 2.0591526
• Log P: 2.0591526
• Molar Refractivity: 114.3051 cm^3
• Polarizability: 37.762844 Å^3
• Polar Surface Area: 90.21 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0
• Log P: 2.52
• LOG S: -3.34
• Polar Surface Area: 90.21 Å^2