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

• ChemBase ID: 321262
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: n1c(noc1CN1CCC(N2CCCC2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C18H23ClN4O/c19-15-5-3-14(4-6-15)18-20-17(24-21-18)13-22-11-7-16(8-12-22)23-9-1-2-10-23/h3-6,16H,1-2,7-13H2
• InChIKey: ISQZORSWNWKGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.70403814
• LogD (pH = 7.4): 0.44996777
• Log P: 3.2207675
• Molar Refractivity: 107.7518 cm^3
• Polarizability: 37.59109 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: 2.75
• LOG S: -2.23
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4