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

• ChemBase ID: 532449
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: C(=O)(c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C25H34N2O3/c1-20(2)29-19-15-26-25(28)22-8-10-23(11-9-22)30-24-13-17-27(18-14-24)16-12-21-6-4-3-5-7-21/h3-11,20,24H,12-19H2,1-2H3,(H,26,28)
• InChIKey: AHUJVSGZIBVBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.032508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.542184
• LogD (pH = 7.4): 2.201842
• Log P: 3.6562388
• Molar Refractivity: 121.5259 cm^3
• Polarizability: 46.946636 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: 3.95
• LOG S: -5.64
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9