(1-methyl-1H-imidazol-2-yl)[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]methanol

• ChemBase ID: 516448
• Molecular Formular: C20H22F3N5O2
• Molecular Mass: 421.4161896
• Monoisotopic Mass: 421.17255963
• SMILES: n1c(noc1CN1CCC(C(c2n(ccn2)C)O)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N5O2/c1-27-11-8-24-19(27)17(29)13-6-9-28(10-7-13)12-16-25-18(26-30-16)14-2-4-15(5-3-14)20(21,22)23/h2-5,8,11,13,17,29H,6-7,9-10,12H2,1H3
• InChIKey: DPLFBNPXWWNEFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-2-yl)[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]methanol
• IUPAC Traditional name: (1-methylimidazol-2-yl)[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]methanol
• Synonyms: (1-methyl-1H-imidazol-2-yl)[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.181299
• LogD (pH = 7.4): 2.8650844
• Log P: 3.0419009
• Molar Refractivity: 116.0073 cm^3
• Polarizability: 39.29339 Å^3
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.53
• LOG S: -4.56
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 5