1-(1,3-benzothiazole-6-carbonyl)-3-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 696244
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: N1(C(=O)c2cc3scnc3cc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C14H16N2O3S/c17-8-14(19)4-1-5-16(7-14)13(18)10-2-3-11-12(6-10)20-9-15-11/h2-3,6,9,17,19H,1,4-5,7-8H2
• InChIKey: DAMXGXVFHYPGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazole-6-carbonyl)-3-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: 1-(1,3-benzothiazole-6-carbonyl)-3-(hydroxymethyl)piperidin-3-ol
• Synonyms: 1-(1,3-benzothiazol-6-ylcarbonyl)-3-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42052004
• LogD (pH = 7.4): 0.4205922
• Log P: 0.4205934
• Molar Refractivity: 75.6859 cm^3
• Polarizability: 30.04161 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.99
• LOG S: -1.8
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2