2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 591241
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(CC(=O)Nc2cn(nc2)C)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-13-8-15(20)5-6-17(13)19(26)14-4-3-7-24(10-14)12-18(25)22-16-9-21-23(2)11-16/h5-6,8-9,11,14H,3-4,7,10,12H2,1-2H3,(H,22,25)
• InChIKey: QXAGOHWOFHRDGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• Synonyms: 2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.434826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.834002
• LogD (pH = 7.4): 2.6030536
• Log P: 2.631038
• Molar Refractivity: 115.1444 cm^3
• Polarizability: 38.927177 Å^3
• Polar Surface Area: 67.23 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: 3.17
• LOG S: -4.64
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5