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

• ChemBase ID: 820106
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N1(C(=O)CC)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C20H30N2O4/c1-4-20(24)22-11-5-6-15(14-22)7-10-19(23)21-13-16-8-9-17(25-2)12-18(16)26-3/h8-9,12,15H,4-7,10-11,13-14H2,1-3H3,(H,21,23)
• InChIKey: UQGQQVLHDMIPFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.466423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.727698
• LogD (pH = 7.4): 1.7276982
• Log P: 1.7276982
• Molar Refractivity: 100.6251 cm^3
• Polarizability: 39.157024 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: 1.62
• LOG S: -3.23
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8