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

• ChemBase ID: 516179
• Molecular Formular: C27H28N4O
• Molecular Mass: 424.53742
• Monoisotopic Mass: 424.22631154
• SMILES: c1(nc(on1)CN1[C@H](CN(CC1)C)c1ccccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H28N4O/c1-30-17-18-31(24(19-30)21-11-5-2-6-12-21)20-25-28-27(29-32-25)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24,26H,17-20H2,1H3/t24-/m1/s1
• InChIKey: SJRPTRKJRHVJEG-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4756432
• LogD (pH = 7.4): 5.1359153
• Log P: 5.5178227
• Molar Refractivity: 128.8925 cm^3
• Polarizability: 49.375366 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.78
• LOG S: -3.75
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6