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

• ChemBase ID: 434718
• Molecular Formular: C25H30FN5
• Molecular Mass: 419.5376032
• Monoisotopic Mass: 419.24852421
• SMILES: n1(c(CN2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C25H30FN5/c26-21-7-9-22(10-8-21)29-14-16-30(17-15-29)24-5-2-12-28(19-24)20-25-6-3-13-31(25)23-4-1-11-27-18-23/h1,3-4,6-11,13,18,24H,2,5,12,14-17,19-20H2
• InChIKey: ZAXJOINWUOONQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.56098324
• LogD (pH = 7.4): 2.4528847
• Log P: 3.9436407
• Molar Refractivity: 134.069 cm^3
• Polarizability: 47.81748 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: 3.82
• LOG S: -3.81
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 5