N-(4-methoxy-2-methylphenyl)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 345886
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)c1c[nH]nc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C20H26N4O3/c1-14-10-17(27-2)6-7-18(14)23-19(25)8-5-15-4-3-9-24(13-15)20(26)16-11-21-22-12-16/h6-7,10-12,15H,3-5,8-9,13H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: ZUBNSKRDOSEWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-methoxy-2-methylphenyl)-3-[1-(1H-pyrazol-4-ylcarbonyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972828
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1496754
• LogD (pH = 7.4): 2.1485574
• Log P: 2.1497087
• Molar Refractivity: 105.8799 cm^3
• Polarizability: 39.072292 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -3.11
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6