1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4-(pyridin-4-yl)piperazine

• ChemBase ID: 499950
• Molecular Formular: C19H20ClN5
• Molecular Mass: 353.8486
• Monoisotopic Mass: 353.14072335
• SMILES: n1(c(CN2CCN(c3ccncc3)CC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H20ClN5/c20-16-3-4-19(22-14-16)25-9-1-2-18(25)15-23-10-12-24(13-11-23)17-5-7-21-8-6-17/h1-9,14H,10-13,15H2
• InChIKey: ONDOACCQUMGVTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4-(pyridin-4-yl)piperazine
• IUPAC Traditional name: 1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-4-(pyridin-4-yl)piperazine
• Synonyms: 1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4-pyridin-4-ylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5789412
• LogD (pH = 7.4): 2.2346241
• Log P: 3.2975595
• Molar Refractivity: 111.5837 cm^3
• Polarizability: 38.439827 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.84
• LOG S: -3.2
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4