1-[3-(piperidin-3-yl)benzoyl]-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase ID: 695879
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n1c(noc1C1CCN(C(=O)c2cc(C3CNCCC3)ccc2)CC1)C(C)C
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C22H30N4O2/c1-15(2)20-24-21(28-25-20)16-8-11-26(12-9-16)22(27)18-6-3-5-17(13-18)19-7-4-10-23-14-19/h3,5-6,13,15-16,19,23H,4,7-12,14H2,1-2H3
• InChIKey: HAZAXIWCLGCFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(piperidin-3-yl)benzoyl]-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC Traditional name: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[3-(piperidin-3-yl)benzoyl]piperidine
• Synonyms: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-(3-piperidin-3-ylbenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.036952235
• LogD (pH = 7.4): 0.80583215
• Log P: 3.2977078
• Molar Refractivity: 110.9526 cm^3
• Polarizability: 41.714283 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -3.43
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4