1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 597088
• Molecular Formular: C22H27N5OS
• Molecular Mass: 409.54768
• Monoisotopic Mass: 409.19363151
• SMILES: n1c(csc1CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1scc(n1)C(C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H27N5OS/c1-16(2)20-15-29-21(25-20)14-26-10-4-6-17(13-26)22(28)24-18-7-3-8-19(12-18)27-11-5-9-23-27/h3,5,7-9,11-12,15-17H,4,6,10,13-14H2,1-2H3,(H,24,28)
• InChIKey: PYLJVLRWYCLGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7428812
• LogD (pH = 7.4): 3.3950725
• Log P: 3.7706325
• Molar Refractivity: 117.7959 cm^3
• Polarizability: 45.097748 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.01
• LOG S: -5.51
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5