4-phenyl-N-{1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase ID: 556499
• Molecular Formular: C22H27N5OS
• Molecular Mass: 409.54768
• Monoisotopic Mass: 409.19363151
• SMILES: c1(n(ncc1)C1CCN(Cc2nccs2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1nccs1)CCCc1ccccc1
• InChI: InChI=1S/C22H27N5OS/c28-21(8-4-7-18-5-2-1-3-6-18)25-20-9-12-24-27(20)19-10-14-26(15-11-19)17-22-23-13-16-29-22/h1-3,5-6,9,12-13,16,19H,4,7-8,10-11,14-15,17H2,(H,25,28)
• InChIKey: KWRAMLSIGSYNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-{1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC Traditional name: 4-phenyl-N-{2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• Synonyms: 4-phenyl-N-{1-[1-(1,3-thiazol-2-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3976133
• LogD (pH = 7.4): 2.7808435
• Log P: 2.9348228
• Molar Refractivity: 127.6007 cm^3
• Polarizability: 44.43139 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -5.58
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8