1-{4-[({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 847990
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(onc1CC(C)C)c1cnc(NCC2CCN(C(=O)C)CC2)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)NCC1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)10-18-22-19(26-23-18)16-4-5-17(21-12-16)20-11-15-6-8-24(9-7-15)14(3)25/h4-5,12-13,15H,6-11H2,1-3H3,(H,20,21)
• InChIKey: ZHRQFXUBLUFZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]piperidin-1-yl}ethanone
• Synonyms: N-[(1-acetyl-4-piperidinyl)methyl]-5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.334734
• LogD (pH = 7.4): 2.457046
• Log P: 2.4588645
• Molar Refractivity: 113.0673 cm^3
• Polarizability: 38.464725 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: 1.75
• LOG S: -4.27
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5