1-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]isoquinoline

• ChemBase ID: 579476
• Molecular Formular: C21H18N4OS
• Molecular Mass: 374.45882
• Monoisotopic Mass: 374.12013222
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2c3c(ccn2)cccc3)CC1
• Canonical SMILES: O=C(c1nccc2c1cccc2)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H18N4OS/c26-20(19-16-6-2-1-5-15(16)9-10-22-19)24-11-13-25(14-12-24)21-23-17-7-3-4-8-18(17)27-21/h1-10H,11-14H2
• InChIKey: MUGZMXTXQUWPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]isoquinoline
• IUPAC Traditional name: 1-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]isoquinoline
• Synonyms: 1-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]carbonyl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9911175
• LogD (pH = 7.4): 3.9916024
• Log P: 3.9916086
• Molar Refractivity: 105.9437 cm^3
• Polarizability: 42.45037 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.31
• LOG S: -5.01
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2