N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 843269
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: N1(Cc2ccc(cc2)CC)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C26H36N2O3/c1-4-20-7-9-22(10-8-20)19-28-15-5-6-21(18-28)11-14-26(29)27-17-23-12-13-24(30-2)16-25(23)31-3/h7-10,12-13,16,21H,4-6,11,14-15,17-19H2,1-3H3,(H,27,29)
• InChIKey: BIGXEGTYOYJILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(4-ethylbenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.498385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2321153
• LogD (pH = 7.4): 2.7730083
• Log P: 4.4827313
• Molar Refractivity: 125.9818 cm^3
• Polarizability: 48.988956 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.98
• LOG S: -4.8
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7