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

• ChemBase ID: 317305
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: N1(c2ncc(C(=O)C)cc2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C18H20N4O3/c1-12(23)13-5-6-17(20-10-13)22-9-7-14(16(24)11-22)21-18(25)15-4-2-3-8-19-15/h2-6,8,10,14,16,24H,7,9,11H2,1H3,(H,21,25)/t14-,16-/m1/s1
• InChIKey: QYIQBJOFVGQWKK-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061686
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.24433218
• LogD (pH = 7.4): 0.37581813
• Log P: 0.37780434
• Molar Refractivity: 93.1103 cm^3
• Polarizability: 34.97127 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.3
• LOG S: -2.74
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4