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

• ChemBase ID: 794382
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(CC1)CCCn1nccc1
• Canonical SMILES: O=C(C1CCN(CC1)CCCn1cccn1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C21H25N5OS/c27-21(24-19-5-1-4-18(14-19)20-15-28-16-22-20)17-6-12-25(13-7-17)9-3-11-26-10-2-8-23-26/h1-2,4-5,8,10,14-17H,3,6-7,9,11-13H2,(H,24,27)
• InChIKey: CMBPOAGTOXUOGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.79094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63566875
• LogD (pH = 7.4): 0.8125889
• Log P: 2.678991
• Molar Refractivity: 124.4777 cm^3
• Polarizability: 43.939198 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: 2.17
• LOG S: -4.97
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7