1-(2-{[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}ethyl)piperidin-2-one

• ChemBase ID: 793863
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NCCN2C(=O)CCCC2)cc1
• Canonical SMILES: O=C1CCCCN1CCNc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-20-8-4-5-12-26(20)13-11-22-18-10-9-17(15-23-18)21-24-19(25-28-21)14-16-6-2-1-3-7-16/h1-3,6-7,9-10,15H,4-5,8,11-14H2,(H,22,23)
• InChIKey: SPTWKSXWSGSBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}ethyl)piperidin-2-one
• IUPAC Traditional name: 1-(2-{[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}ethyl)piperidin-2-one
• Synonyms: 1-(2-{[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}ethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.377283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9059339
• LogD (pH = 7.4): 3.0257752
• Log P: 3.0275512
• Molar Refractivity: 119.259 cm^3
• Polarizability: 40.683323 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -4.55
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7