1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 762841
• Molecular Formular: C12H19N3O3S
• Molecular Mass: 285.36256
• Monoisotopic Mass: 285.11471248
• SMILES: c1(C(=O)N2CC(O)(CO)CCC2)c(nc(s1)N)CC
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1sc(nc1CC)N
• InChI: InChI=1S/C12H19N3O3S/c1-2-8-9(19-11(13)14-8)10(17)15-5-3-4-12(18,6-15)7-16/h16,18H,2-7H2,1H3,(H2,13,14)
• InChIKey: IDIXHNWVNIDCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3-(hydroxymethyl)piperidin-3-ol
• Synonyms: 1-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-3-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.556808
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.24317445
• LogD (pH = 7.4): -0.24119586
• Log P: -0.24117026
• Molar Refractivity: 72.9998 cm^3
• Polarizability: 27.37959 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 3
• Log P: -1.63
• LOG S: -1.2