6-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase ID: 653271
• Molecular Formular: C19H28N6O3
• Molecular Mass: 388.46402
• Monoisotopic Mass: 388.22228879
• SMILES: n1c(onc1CNC(=O)c1cnc(NCC2(CCN(CC2)C)O)cc1)C(C)C
• Canonical SMILES: CN1CCC(CC1)(O)CNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H28N6O3/c1-13(2)18-23-16(24-28-18)11-21-17(26)14-4-5-15(20-10-14)22-12-19(27)6-8-25(3)9-7-19/h4-5,10,13,27H,6-9,11-12H2,1-3H3,(H,20,22)(H,21,26)
• InChIKey: NREDJXSPABCYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964143
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.6683724
• LogD (pH = 7.4): -0.8310891
• Log P: 0.49334955
• Molar Refractivity: 108.398 cm^3
• Polarizability: 39.760258 Å^3
• Polar Surface Area: 116.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.6
• LOG S: -2.54
• Polar Surface Area: 116.41 Å^2
• Rotatable Bonds: 7