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

• ChemBase ID: 824322
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C26H34N2O4/c1-19(29)22-8-4-6-21(14-22)18-28-13-5-7-20(17-28)9-12-26(30)27-16-23-10-11-24(31-2)15-25(23)32-3/h4,6,8,10-11,14-15,20H,5,7,9,12-13,16-18H2,1-3H3,(H,27,30)
• InChIKey: VVQHLAYSHQSJDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.289176
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7086901
• LogD (pH = 7.4): 2.459316
• Log P: 3.0823886
• Molar Refractivity: 126.7424 cm^3
• Polarizability: 49.107193 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.39
• LOG S: -4.04
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8