[1-({1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase ID: 832240
• Molecular Formular: C14H19N5O2S2
• Molecular Mass: 353.46296
• Monoisotopic Mass: 353.09801687
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(Cn2nnc(c2)CO)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC(CC1)Cn1nnc(c1)CO
• InChI: InChI=1S/C14H19N5O2S2/c1-22-14-15-12(9-23-14)13(21)18-4-2-10(3-5-18)6-19-7-11(8-20)16-17-19/h7,9-10,20H,2-6,8H2,1H3
• InChIKey: FJVKGYYKQCJDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC Traditional name: [1-({1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanol
• Synonyms: {1-[(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904898
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2599369
• LogD (pH = 7.4): 1.2599379
• Log P: 1.259938
• Molar Refractivity: 101.8915 cm^3
• Polarizability: 34.20997 Å^3
• Polar Surface Area: 84.14 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: -0.59
• LOG S: -2.58
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5