1-(2-fluorophenyl)-4-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine

• ChemBase ID: 689960
• Molecular Formular: C23H28FN5S
• Molecular Mass: 425.5653232
• Monoisotopic Mass: 425.20494514
• SMILES: n1(c2nccs2)c(CN2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)ccc1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C23H28FN5S/c24-21-7-1-2-8-22(21)28-14-12-27(13-15-28)19-5-3-10-26(17-19)18-20-6-4-11-29(20)23-25-9-16-30-23/h1-2,4,6-9,11,16,19H,3,5,10,12-15,17-18H2
• InChIKey: IKYNYHFYNFKVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)piperazine
• Synonyms: 1-(2-fluorophenyl)-4-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5586815
• LogD (pH = 7.4): 3.3553722
• Log P: 4.504356
• Molar Refractivity: 130.9076 cm^3
• Polarizability: 45.81265 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.63
• LOG S: -3.9
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 5