1-[1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 493002
• Molecular Formular: C28H36N2O3
• Molecular Mass: 448.59704
• Monoisotopic Mass: 448.27259302
• SMILES: N1(C(=O)c2ccc(OC3CCN(CC3)CCc3ccccc3)cc2)CC(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C28H36N2O3/c1-2-27(31)24-9-6-17-30(21-24)28(32)23-10-12-25(13-11-23)33-26-15-19-29(20-16-26)18-14-22-7-4-3-5-8-22/h3-5,7-8,10-13,24,26H,2,6,9,14-21H2,1H3
• InChIKey: FIERWQRETRWHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-[1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-yl]propan-1-one
• Synonyms: 1-[1-(4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinyl]-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.629038
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2990426
• LogD (pH = 7.4): 2.9589555
• Log P: 4.412687
• Molar Refractivity: 132.6176 cm^3
• Polarizability: 51.123245 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.08
• LOG S: -5.24
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7