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

• ChemBase ID: 714817
• Molecular Formular: C18H25N5O4
• Molecular Mass: 375.4222
• Monoisotopic Mass: 375.19065431
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCC(CC2)(O)CO)cc1)C(C)C
• Canonical SMILES: OCC1(O)CCN(CC1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H25N5O4/c1-12(2)17-21-14(22-27-17)10-20-16(25)13-3-4-15(19-9-13)23-7-5-18(26,11-24)6-8-23/h3-4,9,12,24,26H,5-8,10-11H2,1-2H3,(H,20,25)
• InChIKey: ZYAGIWVBDRVIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.657179
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.3564524
• LogD (pH = 7.4): 0.44506675
• Log P: 0.44632858
• Molar Refractivity: 100.906 cm^3
• Polarizability: 37.06403 Å^3
• Polar Surface Area: 124.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.05
• LOG S: -3.2
• Polar Surface Area: 124.61 Å^2
• Rotatable Bonds: 6