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

• ChemBase ID: 415635
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1c(onc1C)c1cnc(NCc2c(N3CC(O)CCC3)nccc2)cc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNc1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C19H22N6O2/c1-13-23-19(27-24-13)15-6-7-17(22-11-15)21-10-14-4-2-8-20-18(14)25-9-3-5-16(26)12-25/h2,4,6-8,11,16,26H,3,5,9-10,12H2,1H3,(H,21,22)
• InChIKey: NAHPREMRQNQKFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[3-({[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• Synonyms: 1-[3-({[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}methyl)pyridin-2-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869633
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5591391
• LogD (pH = 7.4): 2.3459566
• Log P: 2.3708918
• Molar Refractivity: 115.4518 cm^3
• Polarizability: 38.50619 Å^3
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.3
• LOG S: -2.98
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 5