1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-(2-fluorophenyl)piperazine

• ChemBase ID: 384649
• Molecular Formular: C22H28FN5O
• Molecular Mass: 397.4890232
• Monoisotopic Mass: 397.22778876
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H28FN5O/c23-18-7-1-2-9-20(18)27-13-11-26(12-14-27)16-5-4-10-28(15-16)22(29)21-17-6-3-8-19(17)24-25-21/h1-2,7,9,16H,3-6,8,10-15H2,(H,24,25)
• InChIKey: KFPMJCURVIDKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-(2-fluorophenyl)piperazine
• IUPAC Traditional name: 1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-(2-fluorophenyl)piperazine
• Synonyms: 3-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.941134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6777518
• LogD (pH = 7.4): 2.977162
• Log P: 3.0982025
• Molar Refractivity: 113.1532 cm^3
• Polarizability: 41.672604 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -5.0
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3