N-{2-[(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]ethyl}acetamide

• ChemBase ID: 329916
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H28N4O3/c1-17(27)23-12-13-25-22(28)18-5-7-20(8-6-18)29-21-9-14-26(15-10-21)16-19-4-2-3-11-24-19/h2-8,11,21H,9-10,12-16H2,1H3,(H,23,27)(H,25,28)
• InChIKey: NJQHNKSGNFWGME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.781899
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1355857
• LogD (pH = 7.4): 0.3295955
• Log P: 0.5268324
• Molar Refractivity: 111.2745 cm^3
• Polarizability: 42.953735 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -3.27
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8