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

• ChemBase ID: 693934
• Molecular Formular: C22H26N4OS
• Molecular Mass: 394.53304
• Monoisotopic Mass: 394.18273247
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C22H26N4OS/c1-25-15-19(21(24-25)18-8-3-2-4-9-18)16-26-11-5-7-17(14-26)13-23-22(27)20-10-6-12-28-20/h2-4,6,8-10,12,15,17H,5,7,11,13-14,16H2,1H3,(H,23,27)
• InChIKey: KNUPLUPXJCDMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5991684
• LogD (pH = 7.4): 2.280833
• Log P: 3.6748161
• Molar Refractivity: 125.3735 cm^3
• Polarizability: 44.629986 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -5.32
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6