N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-4-phenyl-1,3-thiazole-2-carboxamide

• ChemBase ID: 451318
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: n1c(scc1c1ccccc1)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H19N3O2S/c20-14-9-17-7-6-12(14)8-18-15(21)16-19-13(10-22-16)11-4-2-1-3-5-11/h1-5,10,12,14,17,20H,6-9H2,(H,18,21)/t12-,14+/m0/s1
• InChIKey: PDPZLXNVWYEZMP-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-4-phenyl-1,3-thiazole-2-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-4-phenyl-1,3-thiazole-2-carboxamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-4-phenyl-1,3-thiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.541693
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9723322
• LogD (pH = 7.4): -0.8162469
• Log P: 1.1879876
• Molar Refractivity: 85.72 cm^3
• Polarizability: 34.369495 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.15
• LOG S: -2.5
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4