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

• ChemBase ID: 750676
• Molecular Formular: C24H27ClN4O2
• Molecular Mass: 438.94978
• Monoisotopic Mass: 438.1822538
• SMILES: n1c(noc1CN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H27ClN4O2/c1-17-3-2-4-21(15-17)26-22(30)10-5-18-11-13-29(14-12-18)16-23-27-24(28-31-23)19-6-8-20(25)9-7-19/h2-4,6-9,15,18H,5,10-14,16H2,1H3,(H,26,30)
• InChIKey: IPPCUTBJEDDYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.303815
• LogD (pH = 7.4): 5.0086794
• Log P: 5.4712434
• Molar Refractivity: 135.6362 cm^3
• Polarizability: 47.507957 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.82
• LOG S: -6.21
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7