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

• ChemBase ID: 635411
• Molecular Formular: C28H33FN4O2
• Molecular Mass: 476.5856232
• Monoisotopic Mass: 476.25875454
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(CC1)NCCOc1cnccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1)NCCc1cccc(c1)F
• InChI: InChI=1S/C28H33FN4O2/c29-24-4-1-3-22(19-24)10-14-32-28(34)20-23-6-8-26(9-7-23)33-16-11-25(12-17-33)31-15-18-35-27-5-2-13-30-21-27/h1-9,13,19,21,25,31H,10-12,14-18,20H2,(H,32,34)
• InChIKey: QUQCOEPVSLVAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1163638
• LogD (pH = 7.4): 1.2683086
• Log P: 3.361743
• Molar Refractivity: 136.6488 cm^3
• Polarizability: 52.345352 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.54
• LOG S: -6.08
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 11