N,4-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1,3-oxazole-5-carboxamide

• ChemBase ID: 865879
• Molecular Formular: C21H26F3N3O2
• Molecular Mass: 409.4452496
• Monoisotopic Mass: 409.19771175
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)c(nco1)C
• Canonical SMILES: CN(C(=O)c1ocnc1C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O2/c1-15-19(29-14-25-15)20(28)26(2)12-17-6-4-9-27(13-17)10-8-16-5-3-7-18(11-16)21(22,23)24/h3,5,7,11,14,17H,4,6,8-10,12-13H2,1-2H3
• InChIKey: VJLUANJOYHOHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N,4-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1,3-oxazole-5-carboxamide
• Synonyms: N,4-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47152942
• LogD (pH = 7.4): 1.1594586
• Log P: 2.6844473
• Molar Refractivity: 105.6198 cm^3
• Polarizability: 38.881756 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -4.15
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6