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

• ChemBase ID: 441976
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: C(=O)(C1CN(CCCn2nccc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)CCCn1cccn1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H25N5OS/c27-21(24-19-7-5-17(6-8-19)20-15-28-16-22-20)18-4-1-10-25(14-18)11-3-13-26-12-2-9-23-26/h2,5-9,12,15-16,18H,1,3-4,10-11,13-14H2,(H,24,27)
• InChIKey: OQSLIGOSLFCBSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53544956
• LogD (pH = 7.4): 0.7924381
• Log P: 2.8348987
• Molar Refractivity: 124.3237 cm^3
• Polarizability: 43.937607 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -4.92
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7