N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-oxopropanoyl)piperidin-3-yl]propanamide

• ChemBase ID: 543848
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: N1(C(=O)C(=O)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C(=O)C
• InChI: InChI=1S/C20H28N2O5/c1-14(23)20(25)22-10-4-5-15(13-22)6-9-19(24)21-12-16-7-8-17(26-2)11-18(16)27-3/h7-8,11,15H,4-6,9-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: FOGIZJUKQVUVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-oxopropanoyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-oxopropanoyl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-(1-pyruvoylpiperidin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.308016
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3163819
• LogD (pH = 7.4): 1.316382
• Log P: 1.316382
• Molar Refractivity: 101.3442 cm^3
• Polarizability: 39.256767 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.02
• LOG S: -3.24
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8