2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 392524
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(nsc2c1cccc2)N1CCN(Cc2c(C(=O)O)cccn2)CC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C18H18N4O2S/c23-18(24)13-5-3-7-19-15(13)12-21-8-10-22(11-9-21)17-14-4-1-2-6-16(14)25-20-17/h1-7H,8-12H2,(H,23,24)
• InChIKey: QAIOIYOPPVAJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2188296
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.34909678
• LogD (pH = 7.4): -0.37007108
• Log P: 0.37361357
• Molar Refractivity: 98.2152 cm^3
• Polarizability: 37.775967 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.18
• LOG S: -1.63
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4