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

• ChemBase ID: 651094
• Molecular Formular: C28H35N5O2
• Molecular Mass: 473.6098
• Monoisotopic Mass: 473.27907539
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(CC1)NCCc1nccnc1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCCc1nccnc1
• InChI: InChI=1S/C28H35N5O2/c1-35-27-5-3-2-4-23(27)10-14-32-28(34)20-22-6-8-26(9-7-22)33-18-12-24(13-19-33)30-15-11-25-21-29-16-17-31-25/h2-9,16-17,21,24,30H,10-15,18-20H2,1H3,(H,32,34)
• InChIKey: TXYSYSVIBAYVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.765242
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.964651
• LogD (pH = 7.4): -0.014224134
• Log P: 2.2426054
• Molar Refractivity: 138.9763 cm^3
• Polarizability: 53.569637 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.87
• LOG S: -5.66
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 10