6-(3-benzoylpiperidine-1-carbonyl)-2-methyl-1,3-benzothiazole

• ChemBase ID: 631031
• Molecular Formular: C21H20N2O2S
• Molecular Mass: 364.4607
• Monoisotopic Mass: 364.12454889
• SMILES: N1(C(=O)c2cc3sc(nc3cc2)C)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H20N2O2S/c1-14-22-18-10-9-16(12-19(18)26-14)21(25)23-11-5-8-17(13-23)20(24)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3
• InChIKey: RPKJVSKJZOZMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-benzoylpiperidine-1-carbonyl)-2-methyl-1,3-benzothiazole
• IUPAC Traditional name: 6-(3-benzoylpiperidine-1-carbonyl)-2-methyl-1,3-benzothiazole
• Synonyms: {1-[(2-methyl-1,3-benzothiazol-6-yl)carbonyl]-3-piperidinyl}(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.390116
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5172322
• LogD (pH = 7.4): 3.517779
• Log P: 3.517786
• Molar Refractivity: 102.4862 cm^3
• Polarizability: 40.18288 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -4.04
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3