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

• ChemBase ID: 363508
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C25H30N4O2/c1-19-7-5-10-21(15-19)16-25-28-27-24(31-25)13-12-23(30)26-22-11-6-14-29(18-22)17-20-8-3-2-4-9-20/h2-5,7-10,15,22H,6,11-14,16-18H2,1H3,(H,26,30)
• InChIKey: XWECUWZDZLZHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35168839
• LogD (pH = 7.4): 2.1257904
• Log P: 2.9988546
• Molar Refractivity: 123.0832 cm^3
• Polarizability: 46.724987 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -5.07
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8