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

• ChemBase ID: 399804
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C16H22N4OS/c1-19-10-14(9-18-19)12-20-6-2-4-13(11-20)8-17-16(21)15-5-3-7-22-15/h3,5,7,9-10,13H,2,4,6,8,11-12H2,1H3,(H,17,21)
• InChIKey: CKNYAHYCGCYREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9187622
• LogD (pH = 7.4): 0.85328984
• Log P: 1.6417403
• Molar Refractivity: 100.6093 cm^3
• Polarizability: 33.689877 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -3.53
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5