1-[4-(5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 828899
• Molecular Formular: C20H20ClN5O2
• Molecular Mass: 397.8581
• Monoisotopic Mass: 397.13055259
• SMILES: n1c(onc1Cc1ccc(Cl)cc1)c1cnc(N2CCN(C(=O)C)CC2)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H20ClN5O2/c1-14(27)25-8-10-26(11-9-25)19-7-4-16(13-22-19)20-23-18(24-28-20)12-15-2-5-17(21)6-3-15/h2-7,13H,8-12H2,1H3
• InChIKey: PQWJLUNIPXQXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 1-acetyl-4-{5-[3-(4-chlorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3826177
• LogD (pH = 7.4): 3.4616048
• Log P: 3.4627156
• Molar Refractivity: 118.8333 cm^3
• Polarizability: 40.729286 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.32
• LOG S: -4.45
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4