1-(diphenylmethyl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase ID: 540269
• Molecular Formular: C25H25N5O
• Molecular Mass: 411.4989
• Monoisotopic Mass: 411.20591045
• SMILES: n1c(noc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C25H25N5O/c1-3-9-20(10-4-1)24(21-11-5-2-6-12-21)30-17-15-29(16-18-30)19-23-27-25(28-31-23)22-13-7-8-14-26-22/h1-14,24H,15-19H2
• InChIKey: NCOUGZDQDKUVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC Traditional name: 1-(diphenylmethyl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• Synonyms: 1-(diphenylmethyl)-4-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.78
• LOG S: -2.69
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 2.558481
• LogD (pH = 7.4): 4.267919
• Log P: 4.7404227
• Molar Refractivity: 132.3715 cm^3
• Polarizability: 47.413773 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0