[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase ID: 676370
• Molecular Formular: C18H18N2O2S2
• Molecular Mass: 358.47772
• Monoisotopic Mass: 358.08096983
• SMILES: C(=O)(N1CCC(C(c2sccc2)O)CC1)c1cc2scnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C18H18N2O2S2/c21-17(15-2-1-9-23-15)12-5-7-20(8-6-12)18(22)13-3-4-14-16(10-13)24-11-19-14/h1-4,9-12,17,21H,5-8H2
• InChIKey: USZYYJXGTHYWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC Traditional name: [1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• Synonyms: [1-(1,3-benzothiazol-6-ylcarbonyl)piperidin-4-yl](2-thienyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8871727
• LogD (pH = 7.4): 2.887245
• Log P: 2.8872461
• Molar Refractivity: 95.7155 cm^3
• Polarizability: 37.648937 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -3.02
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3