1-[2-(1H-pyrazol-1-yl)acetyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 591237
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: N1(C(=O)Cn2nccc2)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cn1cccn1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H21N5O2S/c26-19(12-25-10-2-8-22-25)24-9-1-3-16(11-24)20(27)23-17-6-4-15(5-7-17)18-13-28-14-21-18/h2,4-8,10,13-14,16H,1,3,9,11-12H2,(H,23,27)
• InChIKey: PNFRKTQPTKTFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-pyrazol-1-yl)acetyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(pyrazol-1-yl)acetyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(1H-pyrazol-1-ylacetyl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8745068
• LogD (pH = 7.4): 1.8746847
• Log P: 1.8746872
• Molar Refractivity: 119.1394 cm^3
• Polarizability: 41.863224 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -4.84
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5