N-[(3R,4R)-3-hydroxy-1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 379890
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: N1(c2nnc(cc2)C)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1ccc(nn1)C
• InChI: InChI=1S/C16H19N5O2/c1-11-5-6-15(20-19-11)21-9-7-12(14(22)10-21)18-16(23)13-4-2-3-8-17-13/h2-6,8,12,14,22H,7,9-10H2,1H3,(H,18,23)/t12-,14-/m1/s1
• InChIKey: MVDXNGMUPKSDIE-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065874
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.060377736
• LogD (pH = 7.4): -0.028662745
• Log P: -0.02824295
• Molar Refractivity: 87.1623 cm^3
• Polarizability: 32.11534 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.03
• LOG S: -1.92
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3