N-(1-benzylpiperidin-3-yl)-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase ID: 760257
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O3/c1-32-23-12-9-20(10-13-23)11-15-25-28-29-26(33-25)16-14-24(31)27-22-8-5-17-30(19-22)18-21-6-3-2-4-7-21/h2-4,6-7,9-10,12-13,22H,5,8,11,14-19H2,1H3,(H,27,31)
• InChIKey: URBJKBFUIDOMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-3-yl)-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC Traditional name: N-(1-benzylpiperidin-3-yl)-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• Synonyms: N-(1-benzyl-3-piperidinyl)-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12516439
• LogD (pH = 7.4): 1.8992664
• Log P: 2.7723305
• Molar Refractivity: 129.1062 cm^3
• Polarizability: 49.245678 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.15
• LOG S: -4.78
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 9