4-(4-ethyl-1H-pyrazol-5-yl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine

• ChemBase ID: 651230
• Molecular Formular: C20H24N4S
• Molecular Mass: 352.49636
• Monoisotopic Mass: 352.17216779
• SMILES: n1c(csc1CN1CCC(c2c(cn[nH]2)CC)CC1)c1ccccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H24N4S/c1-2-15-12-21-23-20(15)17-8-10-24(11-9-17)13-19-22-18(14-25-19)16-6-4-3-5-7-16/h3-7,12,14,17H,2,8-11,13H2,1H3,(H,21,23)
• InChIKey: IMQVZWFZYXXSBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethyl-1H-pyrazol-5-yl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine
• IUPAC Traditional name: 4-(4-ethyl-2H-pyrazol-3-yl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine
• Synonyms: 4-(4-ethyl-1H-pyrazol-5-yl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7915499
• LogD (pH = 7.4): 3.519242
• Log P: 4.055088
• Molar Refractivity: 103.97 cm^3
• Polarizability: 40.84687 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -5.12
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4