3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 438283
• Molecular Formular: C25H36N4O3
• Molecular Mass: 440.57834
• Monoisotopic Mass: 440.27874103
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N1CCC(CN2CCCCC2)CC1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C25H36N4O3/c1-31-22-8-4-3-7-21(22)9-10-23-26-27-24(32-23)11-12-25(30)29-17-13-20(14-18-29)19-28-15-5-2-6-16-28/h3-4,7-8,20H,2,5-6,9-19H2,1H3
• InChIKey: XKZXADNSFMSDGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• Synonyms: 1-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-4-(1-piperidinylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3412501
• LogD (pH = 7.4): -0.49196386
• Log P: 2.1250975
• Molar Refractivity: 126.5711 cm^3
• Polarizability: 48.13936 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.96
• LOG S: -3.98
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 8