1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one

• ChemBase ID: 346314
• Molecular Formular: C21H25F3N4O2
• Molecular Mass: 422.4440096
• Monoisotopic Mass: 422.19296072
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC1CC1)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O2/c22-21(23,24)17-3-1-2-16(12-17)13-19-26-25-18(30-19)6-7-20(29)28-10-8-27(9-11-28)14-15-4-5-15/h1-3,12,15H,4-11,13-14H2
• InChIKey: TXVBJRWRPNOJDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• Synonyms: 1-(cyclopropylmethyl)-4-(3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.24262461
• LogD (pH = 7.4): 1.4812199
• Log P: 2.0059724
• Molar Refractivity: 107.0616 cm^3
• Polarizability: 39.44645 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.72
• LOG S: -4.07
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 7