2-fluoro-N-{4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]phenyl}benzamide

• ChemBase ID: 743214
• Molecular Formular: C28H33FN6O
• Molecular Mass: 488.5996232
• Monoisotopic Mass: 488.26998793
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NCC3CN(c4ncccn4)CCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C28H33FN6O/c29-26-7-2-1-6-25(26)27(36)33-23-8-10-24(11-9-23)34-17-12-22(13-18-34)32-19-21-5-3-16-35(20-21)28-30-14-4-15-31-28/h1-2,4,6-11,14-15,21-22,32H,3,5,12-13,16-20H2,(H,33,36)
• InChIKey: GPGLMJKJLWTYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]phenyl}benzamide
• IUPAC Traditional name: 2-fluoro-N-{4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]phenyl}benzamide
• Synonyms: 2-fluoro-N-{4-[4-({[1-(2-pyrimidinyl)-3-piperidinyl]methyl}amino)-1-piperidinyl]phenyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1649
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8941129
• LogD (pH = 7.4): 1.3122312
• Log P: 4.134994
• Molar Refractivity: 143.672 cm^3
• Polarizability: 52.99892 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.19
• LOG S: -7.07
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7