N-(1,3-benzothiazol-6-yl)-3-[(3-hydroxypiperidin-1-yl)methyl]benzamide

• ChemBase ID: 368544
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: C(=O)(Nc1cc2scnc2cc1)c1cc(CN2CC(O)CCC2)ccc1
• Canonical SMILES: OC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)scn2
• InChI: InChI=1S/C20H21N3O2S/c24-17-5-2-8-23(12-17)11-14-3-1-4-15(9-14)20(25)22-16-6-7-18-19(10-16)26-13-21-18/h1,3-4,6-7,9-10,13,17,24H,2,5,8,11-12H2,(H,22,25)
• InChIKey: AMLSSGHUMBHLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-6-yl)-3-[(3-hydroxypiperidin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(1,3-benzothiazol-6-yl)-3-[(3-hydroxypiperidin-1-yl)methyl]benzamide
• Synonyms: N-1,3-benzothiazol-6-yl-3-[(3-hydroxypiperidin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.135683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6141761
• LogD (pH = 7.4): 2.3521152
• Log P: 2.922216
• Molar Refractivity: 104.7084 cm^3
• Polarizability: 40.69006 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -4.47
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4