2-[4-(5-methyl-2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase ID: 668336
• Molecular Formular: C21H22N4OS
• Molecular Mass: 378.49058
• Monoisotopic Mass: 378.15143234
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)C2Nc3c(C2)cc(cc3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)CC(N2)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H22N4OS/c1-14-6-7-16-15(12-14)13-18(22-16)20(26)24-8-10-25(11-9-24)21-23-17-4-2-3-5-19(17)27-21/h2-7,12,18,22H,8-11,13H2,1H3
• InChIKey: VIELFIWSSOBJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-methyl-2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(5-methyl-2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• Synonyms: 2-{4-[(5-methyl-2,3-dihydro-1H-indol-2-yl)carbonyl]-1-piperazinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.744973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8918157
• LogD (pH = 7.4): 3.8923914
• Log P: 3.8923986
• Molar Refractivity: 109.1407 cm^3
• Polarizability: 41.887077 Å^3
• Polar Surface Area: 48.47 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: 2.59
• LOG S: -4.17
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2