N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 405667
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C22H28N2O3/c1-26-20-9-8-16(21(14-20)27-2)10-12-24-22(25)18-6-3-5-17(13-18)19-7-4-11-23-15-19/h3,5-6,8-9,13-14,19,23H,4,7,10-12,15H2,1-2H3,(H,24,25)
• InChIKey: BFGNQIHWPODKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.009882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28778183
• LogD (pH = 7.4): 0.45435745
• Log P: 2.9283726
• Molar Refractivity: 107.6711 cm^3
• Polarizability: 41.397137 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.92
• LOG S: -4.38
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7