[2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-1,3-thiazol-4-yl]methanol

• ChemBase ID: 464561
• Molecular Formular: C15H24N6OS
• Molecular Mass: 336.45566
• Monoisotopic Mass: 336.17323042
• SMILES: n1(c(nnc1C1CCN(c2nc(cs2)CO)CC1)CN(C)C)C
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C15H24N6OS/c1-19(2)8-13-17-18-14(20(13)3)11-4-6-21(7-5-11)15-16-12(9-22)10-23-15/h10-11,22H,4-9H2,1-3H3
• InChIKey: LHBJIOFOCCXXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-1,3-thiazol-4-yl]methanol
• Synonyms: [2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-1,3-thiazol-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990336
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8108378
• LogD (pH = 7.4): 0.23103236
• Log P: 0.2905391
• Molar Refractivity: 93.6363 cm^3
• Polarizability: 34.48147 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.98
• LOG S: -1.12
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5