3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

• ChemBase ID: 681902
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: c1(nc2c(s1)cccc2)C1CN(C(=O)CC(=O)Nc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1CCCC(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H23N3O2S/c1-15-7-2-3-9-17(15)23-20(26)13-21(27)25-12-6-8-16(14-25)22-24-18-10-4-5-11-19(18)28-22/h2-5,7,9-11,16H,6,8,12-14H2,1H3,(H,23,26)
• InChIKey: FXROAHLLQAKRBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
• Synonyms: 3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.138185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9458306
• LogD (pH = 7.4): 3.945914
• Log P: 3.945916
• Molar Refractivity: 111.0755 cm^3
• Polarizability: 43.389988 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.54
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4