N-[5-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide

• ChemBase ID: 334203
• Molecular Formular: C22H26N4OS
• Molecular Mass: 394.53304
• Monoisotopic Mass: 394.18273247
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2sc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C22H26N4OS/c1-15-5-7-17(8-6-15)20-12-23-25-22(20)18-4-3-11-26(13-18)14-19-9-10-21(28-19)24-16(2)27/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,23,25)(H,24,27)
• InChIKey: LAKIIGLCFPJOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.178129
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6876147
• LogD (pH = 7.4): 2.313127
• Log P: 3.8508544
• Molar Refractivity: 116.0196 cm^3
• Polarizability: 44.754105 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: 3.76
• LOG S: -5.74
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5