N-[(3R,4R)-3-hydroxy-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 373136
• Molecular Formular: C18H19N7O3
• Molecular Mass: 381.38856
• Monoisotopic Mass: 381.1549375
• SMILES: n1c(onc1C)c1cnc(N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C18H19N7O3/c1-11-22-18(28-24-11)12-2-3-16(21-8-12)25-7-4-13(15(26)10-25)23-17(27)14-9-19-5-6-20-14/h2-3,5-6,8-9,13,15,26H,4,7,10H2,1H3,(H,23,27)/t13-,15-/m1/s1
• InChIKey: SZOCJUVEOLLZHZ-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500874
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.071428865
• LogD (pH = 7.4): 0.007453393
• Log P: 0.008562948
• Molar Refractivity: 110.8927 cm^3
• Polarizability: 37.55041 Å^3
• Polar Surface Area: 130.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.28
• LOG S: -3.05
• Polar Surface Area: 130.16 Å^2
• Rotatable Bonds: 4