2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylquinoline

• ChemBase ID: 840461
• Molecular Formular: C21H20N4S
• Molecular Mass: 360.4753
• Monoisotopic Mass: 360.14086766
• SMILES: c1(nc2c(s1)cccc2)N1CCN(c2nc3c(c(c2)C)cccc3)CC1
• Canonical SMILES: Cc1cc(nc2c1cccc2)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H20N4S/c1-15-14-20(22-17-7-3-2-6-16(15)17)24-10-12-25(13-11-24)21-23-18-8-4-5-9-19(18)26-21/h2-9,14H,10-13H2,1H3
• InChIKey: BTGPOPQGSOOMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylquinoline
• IUPAC Traditional name: 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylquinoline
• Synonyms: 2-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-4-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.857081
• LogD (pH = 7.4): 5.8482723
• Log P: 5.909539
• Molar Refractivity: 106.8552 cm^3
• Polarizability: 42.55283 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.91
• LOG S: -5.42
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2