3-(3,4-dimethoxybenzoyl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide

• ChemBase ID: 370668
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: C(=O)(Nc1c(cccc1C)C)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C23H28N2O4/c1-15-7-5-8-16(2)21(15)24-23(27)25-12-6-9-18(14-25)22(26)17-10-11-19(28-3)20(13-17)29-4/h5,7-8,10-11,13,18H,6,9,12,14H2,1-4H3,(H,24,27)
• InChIKey: ZXMCXFVOBPMAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
• Synonyms: 3-(3,4-dimethoxybenzoyl)-N-(2,6-dimethylphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.799045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0195203
• LogD (pH = 7.4): 4.01952
• Log P: 4.0195203
• Molar Refractivity: 114.4449 cm^3
• Polarizability: 43.036926 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.95
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3