N-ethyl-5-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 697563
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(noc(c1)C)C(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H31N3O2/c1-4-25(22(26)21-15-18(3)27-23-21)16-19-9-12-24(13-10-19)14-11-20-8-6-5-7-17(20)2/h5-8,15,19H,4,9-14,16H2,1-3H3
• InChIKey: LKNBWVYYOJACHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-ethyl-5-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-ethyl-5-methyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2722926
• LogD (pH = 7.4): 1.7111996
• Log P: 3.591966
• Molar Refractivity: 110.576 cm^3
• Polarizability: 41.410904 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -3.82
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6