2-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase ID: 716280
• Molecular Formular: C21H20N4OS
• Molecular Mass: 376.4747
• Monoisotopic Mass: 376.13578228
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H20N4OS/c1-14-15-6-2-3-7-16(15)22-19(14)20(26)24-10-12-25(13-11-24)21-23-17-8-4-5-9-18(17)27-21/h2-9,22H,10-13H2,1H3
• InChIKey: YTZJCNSOBVMOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• Synonyms: 2-{4-[(3-methyl-1H-indol-2-yl)carbonyl]-1-piperazinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.515035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3656855
• LogD (pH = 7.4): 4.3661323
• Log P: 4.3661385
• Molar Refractivity: 108.0276 cm^3
• Polarizability: 42.805256 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.97
• LOG S: -4.73
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2