N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}acetamide

• ChemBase ID: 640214
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)CC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C20H26N4O2S/c1-14-18(12-23(2)22-14)21-19(25)13-24-10-4-5-16(11-24)20(26)15-6-8-17(27-3)9-7-15/h6-9,12,16H,4-5,10-11,13H2,1-3H3,(H,21,25)
• InChIKey: LINSIRQSKQXLLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: N-(1,3-dimethylpyrazol-4-yl)-2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}acetamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{3-[4-(methylthio)benzoyl]piperidin-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.327612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4718597
• LogD (pH = 7.4): 2.2448487
• Log P: 2.2731593
• Molar Refractivity: 122.6488 cm^3
• Polarizability: 41.919884 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -4.86