2-({3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-indole

• ChemBase ID: 497087
• Molecular Formular: C23H23FN4
• Molecular Mass: 374.4539232
• Monoisotopic Mass: 374.19067498
• SMILES: c1(c(C2CN(Cc3[nH]c4c(c3)cccc4)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H23FN4/c24-19-8-3-6-16(11-19)21-13-25-27-23(21)18-7-4-10-28(14-18)15-20-12-17-5-1-2-9-22(17)26-20/h1-3,5-6,8-9,11-13,18,26H,4,7,10,14-15H2,(H,25,27)
• InChIKey: RZXKACSUNIEBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 2-({3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)-1H-indole
• Synonyms: 2-({3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27301
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9169133
• LogD (pH = 7.4): 2.4395022
• Log P: 4.18231
• Molar Refractivity: 111.246 cm^3
• Polarizability: 44.361076 Å^3
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.36
• LOG S: -5.91
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 4