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

• ChemBase ID: 859724
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCC1CCN(Cc2ccc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)CCC(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C25H34N2O3/c1-4-19-5-7-21(8-6-19)18-27-15-13-20(14-16-27)9-12-25(28)26-23-11-10-22(29-2)17-24(23)30-3/h5-8,10-11,17,20H,4,9,12-16,18H2,1-3H3,(H,26,28)
• InChIKey: UHXQAWQESIFHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3526529
• LogD (pH = 7.4): 2.7406867
• Log P: 4.6978726
• Molar Refractivity: 123.0046 cm^3
• Polarizability: 47.137108 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.69
• LOG S: -4.95
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6