2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]pyridin-3-ol

• ChemBase ID: 380742
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: C(=O)(c1ncccc1O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C17H19N3O3/c1-12-4-5-14(19-11-12)17(23)6-9-20(10-7-17)16(22)15-13(21)3-2-8-18-15/h2-5,8,11,21,23H,6-7,9-10H2,1H3
• InChIKey: RWSYNQVGRDFJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]pyridin-3-ol
• Synonyms: 2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5265985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3095846
• LogD (pH = 7.4): 1.1942769
• Log P: 1.4337516
• Molar Refractivity: 85.1206 cm^3
• Polarizability: 32.453945 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -1.92
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 2