5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase ID: 590838
• Molecular Formular: C22H21N5O3
• Molecular Mass: 403.43384
• Monoisotopic Mass: 403.16443956
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(OC)ccc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C22H21N5O3/c1-29-17-4-2-3-14(9-17)11-27-12-16(6-8-20(27)28)22-25-21(26-30-22)15-5-7-18-19(10-15)24-13-23-18/h2-5,7,9-10,13,16H,6,8,11-12H2,1H3,(H,23,24)
• InChIKey: ITLUQZWLORMSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• Synonyms: 5-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methoxybenzyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.507516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6177511
• LogD (pH = 7.4): 2.8677814
• Log P: 2.872536
• Molar Refractivity: 121.71 cm^3
• Polarizability: 43.670635 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.68
• LOG S: -4.43
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 5