N-(2,5-dimethoxyphenyl)-3-(2-methoxybenzoyl)piperidine-1-carboxamide

• ChemBase ID: 355302
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: C(=O)(N1CC(C(=O)c2c(OC)cccc2)CCC1)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CCCC(C1)C(=O)c1ccccc1OC)OC
• InChI: InChI=1S/C22H26N2O5/c1-27-16-10-11-20(29-3)18(13-16)23-22(26)24-12-6-7-15(14-24)21(25)17-8-4-5-9-19(17)28-2/h4-5,8-11,13,15H,6-7,12,14H2,1-3H3,(H,23,26)
• InChIKey: LXBKYMQVUGHELZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-3-(2-methoxybenzoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-3-(2-methoxybenzoyl)piperidine-1-carboxamide
• Synonyms: N-(2,5-dimethoxyphenyl)-3-(2-methoxybenzoyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6495075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8350058
• LogD (pH = 7.4): 2.8349829
• Log P: 2.8350062
• Molar Refractivity: 110.8257 cm^3
• Polarizability: 42.040787 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -4.38
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 3