N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 493348
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H32N4O3/c1-2-29-17-19(15-24(29)30)16-27-25(31)20-6-8-22(9-7-20)32-23-10-13-28(14-11-23)18-21-5-3-4-12-26-21/h3-9,12,19,23H,2,10-11,13-18H2,1H3,(H,27,31)
• InChIKey: QJOFVWNBQKAJSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059656
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6681707
• LogD (pH = 7.4): 0.79702604
• Log P: 0.99427235
• Molar Refractivity: 123.8243 cm^3
• Polarizability: 47.74783 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -3.59
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7