4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[3-(propan-2-yloxy)propyl]benzamide

• ChemBase ID: 659456
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: C(=O)(c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C26H36N2O3/c1-21(2)30-20-6-16-27-26(29)23-9-11-24(12-10-23)31-25-14-18-28(19-15-25)17-13-22-7-4-3-5-8-22/h3-5,7-12,21,25H,6,13-20H2,1-2H3,(H,27,29)
• InChIKey: LYLLKIVEJRZAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[3-(propan-2-yloxy)propyl]benzamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(3-isopropoxypropyl)-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60210836
• LogD (pH = 7.4): 2.2617445
• Log P: 3.7161987
• Molar Refractivity: 126.3913 cm^3
• Polarizability: 48.790405 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.26
• LOG S: -6.0
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10