N-(2-ethyl-6-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase ID: 411436
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(Nc1c(cccc1CC)C)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: CCc1cccc(c1NC(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C21H27N3O2/c1-3-18-8-4-6-16(2)20(18)23-21(25)24-12-9-19(10-13-24)26-15-17-7-5-11-22-14-17/h4-8,11,14,19H,3,9-10,12-13,15H2,1-2H3,(H,23,25)
• InChIKey: QRTLOGJCXSXBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-6-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-ethyl-6-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• Synonyms: N-(2-ethyl-6-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.204012
• LogD (pH = 7.4): 3.2633355
• Log P: 3.264161
• Molar Refractivity: 105.0057 cm^3
• Polarizability: 39.575035 Å^3
• Polar Surface Area: 54.46 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: 3.1
• LOG S: -3.12
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5