N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase ID: 863362
• Molecular Formular: C23H24N4O2S
• Molecular Mass: 420.52726
• Monoisotopic Mass: 420.16199703
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CCN2C(=O)c3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C23H24N4O2S/c28-21(11-13-26-14-16-6-1-2-8-18(16)22(26)29)24-17-7-5-12-27(15-17)23-25-19-9-3-4-10-20(19)30-23/h1-4,6,8-10,17H,5,7,11-15H2,(H,24,28)
• InChIKey: BMJHSBNFNBXCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(1-oxo-3H-isoindol-2-yl)propanamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.987995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3535416
• LogD (pH = 7.4): 3.3539944
• Log P: 3.3540003
• Molar Refractivity: 117.2601 cm^3
• Polarizability: 45.49491 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -5.91
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5