N-methyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-(1H-pyrazol-5-ylmethyl)benzamide

• ChemBase ID: 744091
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C(=O)(N(Cc1[nH]ncc1)C)c1ccc(OCC(=O)N2CCCCC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OCC(=O)N1CCCCC1)Cc1ccn[nH]1
• InChI: InChI=1S/C19H24N4O3/c1-22(13-16-9-10-20-21-16)19(25)15-5-7-17(8-6-15)26-14-18(24)23-11-3-2-4-12-23/h5-10H,2-4,11-14H2,1H3,(H,20,21)
• InChIKey: YBFPNSNKQPIVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC Traditional name: N-methyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-(2H-pyrazol-3-ylmethyl)benzamide
• Synonyms: N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)-N-(1H-pyrazol-5-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.973714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0308387
• LogD (pH = 7.4): 1.0309812
• Log P: 1.0309842
• Molar Refractivity: 99.4127 cm^3
• Polarizability: 37.31193 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.84
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6