3-(1,3-benzothiazol-2-yl)-1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 857262
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c1(C2CN(C(=O)CCc3nc4c(s3)cccc4)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H24N4OS/c1-2-23-13-11-21-20(23)15-6-5-12-24(14-15)19(25)10-9-18-22-16-7-3-4-8-17(16)26-18/h3-4,7-8,11,13,15H,2,5-6,9-10,12,14H2,1H3
• InChIKey: AKESUEYCSCQLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 2-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 102.7613 cm^3
• Polarizability: 40.842667 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0435727
• LogD (pH = 7.4): 2.6834443
• Log P: 2.7124972

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.41