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

• ChemBase ID: 725917
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(c(cn[nH]1)C)C1CN(Cc2sc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCCC(C1)c1[nH]ncc1C
• InChI: InChI=1S/C16H22N4OS/c1-11-8-17-19-16(11)13-4-3-7-20(9-13)10-14-5-6-15(22-14)18-12(2)21/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,19)(H,18,21)
• InChIKey: UKOPPCYNNLONGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.177331
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8355871
• LogD (pH = 7.4): 0.8638377
• Log P: 2.203629
• Molar Refractivity: 90.8834 cm^3
• Polarizability: 33.810383 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.73
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4