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

• ChemBase ID: 394522
• Molecular Formular: C28H33FN4O
• Molecular Mass: 460.5862232
• Monoisotopic Mass: 460.26383992
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(N(Cc2ncccc2)C)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)N(Cc1ccccn1)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C28H33FN4O/c1-32(21-25-7-2-3-15-30-25)26-13-17-33(18-14-26)27-10-8-23(9-11-27)20-28(34)31-16-12-22-5-4-6-24(29)19-22/h2-11,15,19,26H,12-14,16-18,20-21H2,1H3,(H,31,34)
• InChIKey: LGENLUWMWCRLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -6.21
• Polar Surface Area: 48.47 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.192434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3605142
• LogD (pH = 7.4): 3.1372147
• Log P: 3.9066863
• Molar Refractivity: 135.4817 cm^3
• Polarizability: 51.66772 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 9