4-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-ylmethyl)piperidine

• ChemBase ID: 568401
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: n1c(cc[nH]1)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: c1[nH]nc(c1)C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C12H16N4S/c1-4-14-15-11(1)10-2-6-16(7-3-10)9-12-13-5-8-17-12/h1,4-5,8,10H,2-3,6-7,9H2,(H,14,15)
• InChIKey: XAWVIALRWJVZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-ylmethyl)piperidine
• IUPAC Traditional name: 4-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-ylmethyl)piperidine
• Synonyms: 4-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38790974
• LogD (pH = 7.4): 1.1239941
• Log P: 1.3518581
• Molar Refractivity: 69.2112 cm^3
• Polarizability: 26.278156 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -1.31
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3