N-(3,5-dimethoxyphenyl)-3-[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 335173
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(cc(c3)OC)OC)CCC2)c(n[nH]c1)C
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2c[nH]nc2C)cc(c1)OC
• InChI: InChI=1S/C21H28N4O4/c1-14-19(12-22-24-14)21(27)25-8-4-5-15(13-25)6-7-20(26)23-16-9-17(28-2)11-18(10-16)29-3/h9-12,15H,4-8,13H2,1-3H3,(H,22,24)(H,23,26)
• InChIKey: GTRLQQIOFNDYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-{1-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7244625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6097846
• LogD (pH = 7.4): 1.6099633
• Log P: 1.6099863
• Molar Refractivity: 111.8934 cm^3
• Polarizability: 41.605927 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.89
• LOG S: -5.19
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 5