2-[(2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}phenyl)formamido]acetamide

• ChemBase ID: 404553
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: C(=O)(N1CCC(Oc2c(C(=O)NCC(=O)N)cccc2)CC1)c1cnccc1
• Canonical SMILES: NC(=O)CNC(=O)c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C20H22N4O4/c21-18(25)13-23-19(26)16-5-1-2-6-17(16)28-15-7-10-24(11-8-15)20(27)14-4-3-9-22-12-14/h1-6,9,12,15H,7-8,10-11,13H2,(H2,21,25)(H,23,26)
• InChIKey: IHPJAVYHVFAYDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}phenyl)formamido]acetamide
• IUPAC Traditional name: 2-[(2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}phenyl)formamido]acetamide
• Synonyms: N-(2-amino-2-oxoethyl)-2-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.55381155
• LogD (pH = 7.4): -0.5489287
• Log P: -0.5488659
• Molar Refractivity: 102.639 cm^3
• Polarizability: 38.79115 Å^3
• Polar Surface Area: 114.62 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: -0.72
• LOG S: -2.68
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 6