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

• ChemBase ID: 323981
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1(C(=O)CCOCC)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: CCOCCC(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C16H23N3O4/c1-2-23-10-7-15(21)19-9-6-12(14(20)11-19)18-16(22)13-5-3-4-8-17-13/h3-5,8,12,14,20H,2,6-7,9-11H2,1H3,(H,18,22)/t12-,14-/m1/s1
• InChIKey: ZKRBNWDJGKGUDA-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064214
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8011721
• LogD (pH = 7.4): -0.8011553
• Log P: -0.801155
• Molar Refractivity: 84.225 cm^3
• Polarizability: 32.540337 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.77
• LOG S: -2.2
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6