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

• ChemBase ID: 346905
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(C(=O)NCCNC(=O)C)c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: CC(=O)NCCNC(=O)c1ccccc1OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H28N4O3/c1-17(27)23-12-13-25-22(28)20-7-2-3-8-21(20)29-19-9-14-26(15-10-19)16-18-6-4-5-11-24-18/h2-8,11,19H,9-10,12-16H2,1H3,(H,23,27)(H,25,28)
• InChIKey: KEASDQRYPRDNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09334
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0822587
• LogD (pH = 7.4): 0.34898093
• Log P: 0.5268324
• Molar Refractivity: 111.2745 cm^3
• Polarizability: 42.95643 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: 0.74
• LOG S: -3.33
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8