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

• ChemBase ID: 551484
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1ncc(cc1)Cl
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C11H14ClN3O2/c12-7-1-2-9(14-5-7)11(17)15-8-3-4-13-6-10(8)16/h1-2,5,8,10,13,16H,3-4,6H2,(H,15,17)/t8-,10-/m1/s1
• InChIKey: CTGUPCXQVYRXDN-PSASIEDQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037306
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3840027
• LogD (pH = 7.4): -2.2145414
• Log P: -0.22675174
• Molar Refractivity: 63.5625 cm^3
• Polarizability: 24.851 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.1
• LOG S: -2.29
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 2