2-cyclopentyl-N-{3-[4-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}acetamide

• ChemBase ID: 558398
• Molecular Formular: C28H34FN5O
• Molecular Mass: 475.6008632
• Monoisotopic Mass: 475.27473895
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC1CCN(c2cc(NC(=O)CC3CCCC3)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCc1c[nH]nc1c1ccc(cc1)F)CC1CCCC1
• InChI: InChI=1S/C28H34FN5O/c29-23-10-8-21(9-11-23)28-22(19-31-33-28)18-30-24-12-14-34(15-13-24)26-7-3-6-25(17-26)32-27(35)16-20-4-1-2-5-20/h3,6-11,17,19-20,24,30H,1-2,4-5,12-16,18H2,(H,31,33)(H,32,35)
• InChIKey: GCXQGMJAIXWQJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-N-{3-[4-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}acetamide
• IUPAC Traditional name: 2-cyclopentyl-N-{3-[4-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}acetamide
• Synonyms: 2-cyclopentyl-N-{3-[4-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-1-piperidinyl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.950482
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8343129
• LogD (pH = 7.4): 2.8457296
• Log P: 5.024728
• Molar Refractivity: 139.9629 cm^3
• Polarizability: 53.67364 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.88
• LOG S: -6.63
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 8