N-[(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 313701
• Molecular Formular: C23H28N4OS
• Molecular Mass: 408.55962
• Monoisotopic Mass: 408.19838254
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCCC(C1)CNC(=O)c1cccs1)C
• InChI: InChI=1S/C23H28N4OS/c1-16-7-8-17(2)20(11-16)22-19(13-25-26-22)15-27-9-3-5-18(14-27)12-24-23(28)21-6-4-10-29-21/h4,6-8,10-11,13,18H,3,5,9,12,14-15H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: PRMIRESXIUKQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• Synonyms: N-[(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5479614
• LogD (pH = 7.4): 3.2513719
• Log P: 4.577983
• Molar Refractivity: 120.2399 cm^3
• Polarizability: 46.39814 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.76
• LOG S: -5.35
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6