2-phenoxy-N-[4-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 413440
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(CC1)NCCc1ccncc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCc1ccncc1)COc1ccccc1
• InChI: InChI=1S/C26H30N4O2/c31-26(20-32-25-4-2-1-3-5-25)29-23-6-8-24(9-7-23)30-18-13-22(14-19-30)28-17-12-21-10-15-27-16-11-21/h1-11,15-16,22,28H,12-14,17-20H2,(H,29,31)
• InChIKey: NVHJDWWKRDDGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-N-[4-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-phenoxy-N-[4-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• Synonyms: 2-phenoxy-N-[4-(4-{[2-(4-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.789902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16791764
• LogD (pH = 7.4): 0.73489237
• Log P: 3.2751236
• Molar Refractivity: 128.6788 cm^3
• Polarizability: 48.932957 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -5.48
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 9