N-[(2,5-dimethylphenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide

• ChemBase ID: 845198
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C(=O)COC)CC(C(=O)NCc2c(ccc(c2)C)C)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1cc(C)ccc1C
• InChI: InChI=1S/C18H26N2O3/c1-13-6-7-14(2)16(9-13)10-19-18(22)15-5-4-8-20(11-15)17(21)12-23-3/h6-7,9,15H,4-5,8,10-12H2,1-3H3,(H,19,22)
• InChIKey: GNWNBYFZWRDBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethylphenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2,5-dimethylphenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• Synonyms: N-(2,5-dimethylbenzyl)-1-(methoxyacetyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.711002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6400096
• LogD (pH = 7.4): 1.6400098
• Log P: 1.6400098
• Molar Refractivity: 90.3545 cm^3
• Polarizability: 34.653976 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.42
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5