N-[4-({3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase ID: 673941
• Molecular Formular: C23H25ClN4O
• Molecular Mass: 408.9238
• Monoisotopic Mass: 408.17168912
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN4O/c1-16(29)26-21-10-4-17(5-11-21)14-28-12-2-3-19(15-28)23-22(13-25-27-23)18-6-8-20(24)9-7-18/h4-11,13,19H,2-3,12,14-15H2,1H3,(H,25,27)(H,26,29)
• InChIKey: WZGGIBXBPNKAGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-({3-[4-(4-chlorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenyl]acetamide
• Synonyms: N-[4-({3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07333
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52398854
• LogD (pH = 7.4): 1.9263307
• Log P: 3.8626003
• Molar Refractivity: 119.7334 cm^3
• Polarizability: 46.194653 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.96
• LOG S: -6.02
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5