N-{2-[(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}phenyl)formamido]ethyl}acetamide

• ChemBase ID: 853892
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: C(=O)(c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-19(28)25-14-15-26-24(29)21-7-9-22(10-8-21)30-23-12-17-27(18-13-23)16-11-20-5-3-2-4-6-20/h2-10,23H,11-18H2,1H3,(H,25,28)(H,26,29)
• InChIKey: BRVDVQOKQFRUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}phenyl)formamido]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}phenyl)formamido]ethyl}acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.781899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1623769
• LogD (pH = 7.4): 0.49727136
• Log P: 1.9516941
• Molar Refractivity: 118.7086 cm^3
• Polarizability: 45.615555 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -4.2
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9