5-(3-benzoylpiperidine-1-carbonyl)-1,3-benzothiazole

• ChemBase ID: 327034
• Molecular Formular: C20H18N2O2S
• Molecular Mass: 350.43412
• Monoisotopic Mass: 350.10889883
• SMILES: N1(C(=O)c2cc3ncsc3cc2)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)ncs2)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H18N2O2S/c23-19(14-5-2-1-3-6-14)16-7-4-10-22(12-16)20(24)15-8-9-18-17(11-15)21-13-25-18/h1-3,5-6,8-9,11,13,16H,4,7,10,12H2
• InChIKey: PISFWCPTFJDWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-benzoylpiperidine-1-carbonyl)-1,3-benzothiazole
• IUPAC Traditional name: 5-(3-benzoylpiperidine-1-carbonyl)-1,3-benzothiazole
• Synonyms: [1-(1,3-benzothiazol-5-ylcarbonyl)-3-piperidinyl](phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.390116
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3946984
• LogD (pH = 7.4): 3.394721
• Log P: 3.3947213
• Molar Refractivity: 98.0455 cm^3
• Polarizability: 38.42281 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: 2.15
• LOG S: -3.59
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3