1-[(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 320442
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: n1c(noc1CN1CC(CN2C(=O)CCC2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C19H23ClN4O2/c20-16-6-1-5-15(10-16)19-21-17(26-22-19)13-23-8-2-4-14(11-23)12-24-9-3-7-18(24)25/h1,5-6,10,14H,2-4,7-9,11-13H2
• InChIKey: KYMVSSUPBHRVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• Synonyms: 1-[(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.96670586
• LogD (pH = 7.4): 2.5379312
• Log P: 2.8134234
• Molar Refractivity: 112.0965 cm^3
• Polarizability: 39.13128 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.72
• LOG S: -2.07
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5