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

• ChemBase ID: 508668
• Molecular Formular: C28H33N3O2
• Molecular Mass: 443.58052
• Monoisotopic Mass: 443.25727731
• SMILES: C(=O)(NC(c1ccccc1)CCC)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C28H33N3O2/c1-2-8-27(22-9-4-3-5-10-22)30-28(32)23-12-14-25(15-13-23)33-26-16-19-31(20-17-26)21-24-11-6-7-18-29-24/h3-7,9-15,18,26-27H,2,8,16-17,19-21H2,1H3,(H,30,32)
• InChIKey: HFOWIUSLNQGQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylbutyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(1-phenylbutyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(1-phenylbutyl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.130471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.950892
• LogD (pH = 7.4): 4.415948
• Log P: 4.6131086
• Molar Refractivity: 132.0373 cm^3
• Polarizability: 51.355877 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: 4.75
• LOG S: -5.88
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7