N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 673992
• Molecular Formular: C27H32FN5O
• Molecular Mass: 461.5742832
• Monoisotopic Mass: 461.25908889
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(CC1)NCCc1nccnc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCc1nccnc1)NCCc1cccc(c1)F
• InChI: InChI=1S/C27H32FN5O/c28-23-3-1-2-21(18-23)8-12-32-27(34)19-22-4-6-26(7-5-22)33-16-10-24(11-17-33)30-13-9-25-20-29-14-15-31-25/h1-7,14-15,18,20,24,30H,8-13,16-17,19H2,(H,32,34)
• InChIKey: UAHDVOYYEOINEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• Synonyms: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(2-pyrazinyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6642778
• LogD (pH = 7.4): 0.28614914
• Log P: 2.5429788
• Molar Refractivity: 132.7295 cm^3
• Polarizability: 50.696037 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -6.0
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 10