methyl 1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxylate

• ChemBase ID: 403731
• Molecular Formular: C18H20F3N3O3
• Molecular Mass: 383.3649096
• Monoisotopic Mass: 383.14567618
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O3/c1-26-17(25)14-7-2-3-8-24(14)11-16-22-15(23-27-16)10-12-5-4-6-13(9-12)18(19,20)21/h4-6,9,14H,2-3,7-8,10-11H2,1H3
• InChIKey: QUSUXGJUVQEORQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxylate
• Synonyms: methyl 1-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5803041
• LogD (pH = 7.4): 3.6673021
• Log P: 3.6685321
• Molar Refractivity: 92.6048 cm^3
• Polarizability: 34.291634 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.2
• LOG S: -3.67
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5