N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 506928
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: c1(C(=O)N[C@H]2[C@H](O)CNCC2)c(nc(s1)C)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C11H17N3O2S/c1-6-10(17-7(2)13-6)11(16)14-8-3-4-12-5-9(8)15/h8-9,12,15H,3-5H2,1-2H3,(H,14,16)/t8-,9-/m1/s1
• InChIKey: DVTJRCMAVBADCC-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814032
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.110651
• LogD (pH = 7.4): -2.9410977
• Log P: -0.9533072
• Molar Refractivity: 65.3113 cm^3
• Polarizability: 25.173878 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: -0.69
• LOG S: -1.78
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 2