2-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 633457
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: n1c(sc2c1CCCC2)CN1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H22N4OS/c22-17(14-5-3-7-18-14)21-10-8-20(9-11-21)12-16-19-13-4-1-2-6-15(13)23-16/h3,5,7,18H,1-2,4,6,8-12H2
• InChIKey: CFEVTZSOJQBMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-{[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6820202
• LogD (pH = 7.4): 2.0265265
• Log P: 2.033285
• Molar Refractivity: 91.7607 cm^3
• Polarizability: 34.736893 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -2.94
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3