3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one

• ChemBase ID: 835919
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: n1c(noc1CCC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-18(2)19-10-12-21(13-11-19)26-22-9-6-16-29(17-22)24(30)15-14-23-27-25(28-31-23)20-7-4-3-5-8-20/h3-5,7-8,10-13,18,22,26H,6,9,14-17H2,1-2H3
• InChIKey: MCIBKFMXUMDYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• Synonyms: N-(4-isopropylphenyl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.746509
• LogD (pH = 7.4): 4.845163
• Log P: 4.8465776
• Molar Refractivity: 134.7196 cm^3
• Polarizability: 47.109417 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.11
• LOG S: -6.44
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6