6-{4-[(3-chloro-2,4-difluorophenyl)methyl]piperazin-1-yl}pyridine-2-carbonitrile

• ChemBase ID: 498201
• Molecular Formular: C17H15ClF2N4
• Molecular Mass: 348.7776064
• Monoisotopic Mass: 348.09533062
• SMILES: c1(c(c(CN2CCN(c3nc(C#N)ccc3)CC2)ccc1F)F)Cl
• Canonical SMILES: N#Cc1cccc(n1)N1CCN(CC1)Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C17H15ClF2N4/c18-16-14(19)5-4-12(17(16)20)11-23-6-8-24(9-7-23)15-3-1-2-13(10-21)22-15/h1-5H,6-9,11H2
• InChIKey: MIUDAABIEBFBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(3-chloro-2,4-difluorophenyl)methyl]piperazin-1-yl}pyridine-2-carbonitrile
• IUPAC Traditional name: 6-{4-[(3-chloro-2,4-difluorophenyl)methyl]piperazin-1-yl}pyridine-2-carbonitrile
• Synonyms: 6-[4-(3-chloro-2,4-difluorobenzyl)piperazin-1-yl]pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8094294
• LogD (pH = 7.4): 4.1542945
• Log P: 4.1610627
• Molar Refractivity: 89.8931 cm^3
• Polarizability: 33.324554 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -3.73
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 3