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

• ChemBase ID: 317173
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(nc2c(s1)cccc2)C(=O)N1CCC(Cn2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H19N5O2S/c23-11-13-10-22(20-19-13)9-12-5-7-21(8-6-12)17(24)16-18-14-3-1-2-4-15(14)25-16/h1-4,10,12,23H,5-9,11H2
• InChIKey: GOAPSEJQCFTVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: (1-{[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• Synonyms: (1-{[1-(1,3-benzothiazol-2-ylcarbonyl)-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): 1.4205974
• LogD (pH = 7.4): 1.4205985
• Log P: 1.4205986
• Molar Refractivity: 105.3708 cm^3
• Polarizability: 36.729053 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.15
• LOG S: -2.99
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4