1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 520348
• Molecular Formular: C23H27F3N4O2
• Molecular Mass: 448.4812896
• Monoisotopic Mass: 448.20861078
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H27F3N4O2/c24-23(25,26)17-3-1-4-18(13-17)28-9-11-29(12-10-28)19-5-2-8-30(15-19)22(31)20-14-21(32-27-20)16-6-7-16/h1,3-4,13-14,16,19H,2,5-12,15H2
• InChIKey: KRBQNASIQIUOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-{1-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.007313
• LogD (pH = 7.4): 3.5180244
• Log P: 3.745262
• Molar Refractivity: 116.0955 cm^3
• Polarizability: 42.355827 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -5.48
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4