1-(1,3-benzothiazol-2-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 379729
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(nc2c(s1)cccc2)N1CCC(n2ncc(c2)C)(C(=O)O)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1nc2c(s1)cccc2)C(=O)O
• InChI: InChI=1S/C17H18N4O2S/c1-12-10-18-21(11-12)17(15(22)23)6-8-20(9-7-17)16-19-13-4-2-3-5-14(13)24-16/h2-5,10-11H,6-9H2,1H3,(H,22,23)
• InChIKey: NNMSSLBBGDNCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(1,3-benzothiazol-2-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.215959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0329165
• LogD (pH = 7.4): 0.32230952
• Log P: 3.1721745
• Molar Refractivity: 102.6206 cm^3
• Polarizability: 35.75724 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -3.5
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3