N,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-4-oxo-4H-pyran-2-carboxamide

• ChemBase ID: 752867
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: c1(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C23H30N2O3/c1-17-7-4-5-9-20(17)10-12-25-11-6-8-19(16-25)15-24(3)23(27)22-14-21(26)13-18(2)28-22/h4-5,7,9,13-14,19H,6,8,10-12,15-16H2,1-3H3
• InChIKey: MVPULUNATGLVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-4-oxo-4H-pyran-2-carboxamide
• IUPAC Traditional name: N,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-4-oxopyran-2-carboxamide
• Synonyms: N,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-4-oxo-4H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.09685517
• LogD (pH = 7.4): 1.8044542
• Log P: 3.1168077
• Molar Refractivity: 115.2546 cm^3
• Polarizability: 43.04081 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -4.04
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6