3-(hydroxymethyl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-ol

• ChemBase ID: 621500
• Molecular Formular: C11H17N3O3S
• Molecular Mass: 271.33598
• Monoisotopic Mass: 271.09906242
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C11H17N3O3S/c1-12-10-13-8(5-18-10)9(16)14-4-2-3-11(17,6-14)7-15/h5,15,17H,2-4,6-7H2,1H3,(H,12,13)
• InChIKey: AOLGERPEWOYDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.558245
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5179691
• LogD (pH = 7.4): -0.5179617
• Log P: -0.5179613
• Molar Refractivity: 69.1187 cm^3
• Polarizability: 25.632935 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -2.42
• LOG S: -0.42
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3