2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-1,3-benzothiazole

• ChemBase ID: 658496
• Molecular Formular: C16H19N5S
• Molecular Mass: 313.42056
• Monoisotopic Mass: 313.13611663
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H19N5S/c1-19-7-6-17-15(19)12-20-8-10-21(11-9-20)16-18-13-4-2-3-5-14(13)22-16/h2-7H,8-12H2,1H3
• InChIKey: RZQHXKLGROXUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8646702
• LogD (pH = 7.4): 2.6245854
• Log P: 2.6557307
• Molar Refractivity: 88.8718 cm^3
• Polarizability: 34.922546 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -2.17
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3