3-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 532302
• Molecular Formular: C24H27FN4O
• Molecular Mass: 406.4957832
• Monoisotopic Mass: 406.21688972
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)c[nH]c2c1cccc2
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H27FN4O/c25-21-8-2-4-10-23(21)28-14-12-27(13-15-28)18-6-5-11-29(17-18)24(30)20-16-26-22-9-3-1-7-19(20)22/h1-4,7-10,16,18,26H,5-6,11-15,17H2
• InChIKey: QZKCIDSHXXKUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 3-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 3-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3672905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0279365
• LogD (pH = 7.4): 3.5206048
• Log P: 3.735151
• Molar Refractivity: 118.0116 cm^3
• Polarizability: 45.400352 Å^3
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.23
• LOG S: -5.65
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 3