1-(2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)azocane

• ChemBase ID: 521413
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: C(=O)(c1c(OC2CCN(C(=O)c3cnccc3)CC2)cccc1)N1CCCCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1)N1CCCCCCC1
• InChI: InChI=1S/C25H31N3O3/c29-24(20-9-8-14-26-19-20)28-17-12-21(13-18-28)31-23-11-5-4-10-22(23)25(30)27-15-6-2-1-3-7-16-27/h4-5,8-11,14,19,21H,1-3,6-7,12-13,15-18H2
• InChIKey: LRNVNYWDADOFSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)azocane
• IUPAC Traditional name: 1-(2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)azocane
• Synonyms: 1-(2-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}benzoyl)azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7383273
• LogD (pH = 7.4): 2.7432103
• Log P: 2.743273
• Molar Refractivity: 120.9729 cm^3
• Polarizability: 46.010086 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.51
• LOG S: -4.38
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4