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

• ChemBase ID: 555180
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: C(=O)(NC1C(=O)NCC1)c1cc(OC2CCN(Cc3ccncc3)CC2)ccc1
• Canonical SMILES: O=C1NCCC1NC(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H26N4O3/c27-21(25-20-6-11-24-22(20)28)17-2-1-3-19(14-17)29-18-7-12-26(13-8-18)15-16-4-9-23-10-5-16/h1-5,9-10,14,18,20H,6-8,11-13,15H2,(H,24,28)(H,25,27)
• InChIKey: QJWVULGCGVPLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxopyrrolidin-3-yl)-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(2-oxopyrrolidin-3-yl)-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2-oxopyrrolidin-3-yl)-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.456171
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0381618
• LogD (pH = 7.4): -0.2739021
• Log P: 0.41860557
• Molar Refractivity: 109.8483 cm^3
• Polarizability: 42.22828 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.29
• LOG S: -0.98
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6