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

• ChemBase ID: 613992
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: N1(C(=O)C(C)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C(C)C
• InChI: InChI=1S/C21H32N2O4/c1-15(2)21(25)23-11-5-6-16(14-23)7-10-20(24)22-13-17-8-9-18(26-3)12-19(17)27-4/h8-9,12,15-16H,5-7,10-11,13-14H2,1-4H3,(H,22,24)
• InChIKey: UPVZBTUTKVAZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.51027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.270684
• LogD (pH = 7.4): 2.2706845
• Log P: 2.2706845
• Molar Refractivity: 105.1996 cm^3
• Polarizability: 40.995422 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.63
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8