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

• ChemBase ID: 852451
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1c(onc1C(C)C)c1cnc(NCCN2C(=O)CCCC2)cc1
• Canonical SMILES: O=C1CCCCN1CCNc1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-12(2)16-20-17(24-21-16)13-6-7-14(19-11-13)18-8-10-22-9-4-3-5-15(22)23/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,18,19)
• InChIKey: TUCNXNIGTHJVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.378643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2854166
• LogD (pH = 7.4): 2.405289
• Log P: 2.4070652
• Molar Refractivity: 103.7385 cm^3
• Polarizability: 34.789387 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.31
• LOG S: -3.61
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5