2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 573796
• Molecular Formular: C24H23F3N4O
• Molecular Mass: 440.4608296
• Monoisotopic Mass: 440.18239604
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)c1nc2c([nH]1)cccc2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H23F3N4O/c1-15-21(30-23(32-15)17-5-4-6-18(13-17)24(25,26)27)14-31-11-9-16(10-12-31)22-28-19-7-2-3-8-20(19)29-22/h2-8,13,16H,9-12,14H2,1H3,(H,28,29)
• InChIKey: NFSPLSZEOIAUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
• Synonyms: 2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-4-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.38511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7719216
• LogD (pH = 7.4): 3.9365957
• Log P: 4.719211
• Molar Refractivity: 126.1603 cm^3
• Polarizability: 44.939205 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.68
• LOG S: -7.05
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4