1-(1,3-benzothiazole-6-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 599873
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2cc3scnc3cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)scn2)n1cccn1
• InChI: InChI=1S/C17H16N4O3S/c22-15(12-2-3-13-14(10-12)25-11-18-13)20-8-4-17(5-9-20,16(23)24)21-7-1-6-19-21/h1-3,6-7,10-11H,4-5,8-9H2,(H,23,24)
• InChIKey: UBWVWUGFGDBTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazole-6-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1,3-benzothiazole-6-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(1,3-benzothiazol-6-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.38
• LOG S: -2.12
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 102.5493 cm^3
• Polarizability: 35.73883 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.025286
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14058274
• LogD (pH = 7.4): -1.7953875
• Log P: 1.3553371