2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 851360
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: c1(nc(cs1)C(=O)N)N1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1scc(n1)C(=O)N)CC=C(C)C
• InChI: InChI=1S/C15H23N3O2S/c1-11(2)4-6-15(10-19)5-3-7-18(9-15)14-17-12(8-21-14)13(16)20/h4,8,19H,3,5-7,9-10H2,1-2H3,(H2,16,20)
• InChIKey: KNIRTXPZRWZDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1885362
• LogD (pH = 7.4): 2.1885374
• Log P: 2.1885374
• Molar Refractivity: 85.8627 cm^3
• Polarizability: 32.024036 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.92
• LOG S: -2.24
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5