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

• ChemBase ID: 492265
• Molecular Formular: C28H33N3O2
• Molecular Mass: 443.58052
• Monoisotopic Mass: 443.25727731
• SMILES: C(=O)(NC(Cc1ncccc1)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C28H33N3O2/c1-22(21-25-9-5-6-17-29-25)30-28(32)24-10-12-26(13-11-24)33-27-15-19-31(20-16-27)18-14-23-7-3-2-4-8-23/h2-13,17,22,27H,14-16,18-21H2,1H3,(H,30,32)
• InChIKey: IBTRWZPVCQJRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.155401
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0143865
• LogD (pH = 7.4): 2.716767
• Log P: 4.171692
• Molar Refractivity: 132.3667 cm^3
• Polarizability: 51.282017 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -6.05
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9