1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 648213
• Molecular Formular: C21H25F3N4O2
• Molecular Mass: 422.4440096
• Monoisotopic Mass: 422.19296072
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O2/c1-15-19(30-14-25-15)20(29)28-7-3-6-18(13-28)27-10-8-26(9-11-27)17-5-2-4-16(12-17)21(22,23)24/h2,4-5,12,14,18H,3,6-11,13H2,1H3
• InChIKey: IXCLMQHBOOXVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.72243404
• LogD (pH = 7.4): 2.175235
• Log P: 2.3647983
• Molar Refractivity: 107.8608 cm^3
• Polarizability: 39.41745 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -4.19
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3