(3S,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase ID: 519576
• Molecular Formular: C16H27N3O2S
• Molecular Mass: 325.46948
• Monoisotopic Mass: 325.18239812
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O)N
• InChI: InChI=1S/C16H27N3O2S/c1-5-12-13(22-15(17)18-12)14(20)19-7-6-16(4,21)11(9-19)8-10(2)3/h10-11,21H,5-9H2,1-4H3,(H2,17,18)/t11-,16+/m0/s1
• InChIKey: MDSHXDBBWXHXOA-MEDUHNTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• Synonyms: (3S*,4R*)-1-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-3-isobutyl-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.674179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0018039
• LogD (pH = 7.4): 2.0037913
• Log P: 2.0038168
• Molar Refractivity: 89.8439 cm^3
• Polarizability: 34.02717 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -2.93
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4