N-(2,4-dimethoxyphenyl)-3-[1-(4-phenylbutan-2-yl)piperidin-4-yl]propanamide

• ChemBase ID: 859569
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: N1(CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC)C(CCc1ccccc1)C
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(CCc1ccccc1)C
• InChI: InChI=1S/C26H36N2O3/c1-20(9-10-21-7-5-4-6-8-21)28-17-15-22(16-18-28)11-14-26(29)27-24-13-12-23(30-2)19-25(24)31-3/h4-8,12-13,19-20,22H,9-11,14-18H2,1-3H3,(H,27,29)
• InChIKey: ZPLZLAUJRVMPQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-[1-(4-phenylbutan-2-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-[1-(4-phenylbutan-2-yl)piperidin-4-yl]propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-[1-(1-methyl-3-phenylpropyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.810249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4209583
• LogD (pH = 7.4): 2.2451856
• Log P: 4.8896875
• Molar Refractivity: 127.1372 cm^3
• Polarizability: 48.985886 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: 4.49
• LOG S: -5.21
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8