N-[(3R,4R)-1-(5-acetylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 608053
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: N1(c2ncc(C(=O)C)cc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C17H19N5O3/c1-11(23)12-2-3-16(20-8-12)22-7-4-13(15(24)10-22)21-17(25)14-9-18-5-6-19-14/h2-3,5-6,8-9,13,15,24H,4,7,10H2,1H3,(H,21,25)/t13-,15-/m1/s1
• InChIKey: QFQIZTWNVAUWHE-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(5-acetylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(5-acetylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(5-acetylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.499712
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.97332346
• LogD (pH = 7.4): -0.84185433
• Log P: -0.83986807
• Molar Refractivity: 90.9534 cm^3
• Polarizability: 34.11186 Å^3
• Polar Surface Area: 108.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.68
• LOG S: -2.42
• Polar Surface Area: 108.31 Å^2
• Rotatable Bonds: 4