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

• ChemBase ID: 453778
• Molecular Formular: C19H25ClN4O
• Molecular Mass: 360.881
• Monoisotopic Mass: 360.17168912
• SMILES: n1c(noc1CN1CCC(N2CCCCC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C19H25ClN4O/c20-16-6-4-5-15(13-16)19-21-18(25-22-19)14-23-11-7-17(8-12-23)24-9-2-1-3-10-24/h4-6,13,17H,1-3,7-12,14H2
• InChIKey: UHHWSFYUTGZBLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(piperidin-1-yl)piperidine
• IUPAC Traditional name: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(piperidin-1-yl)piperidine
• Synonyms: 1'-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.26837844
• LogD (pH = 7.4): 0.993015
• Log P: 3.6410067
• Molar Refractivity: 112.3528 cm^3
• Polarizability: 39.429745 Å^3
• Polar Surface Area: 45.4 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: 3.3
• LOG S: -2.66
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4