2-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 828542
• Molecular Formular: C16H15Cl2N5
• Molecular Mass: 348.2298
• Monoisotopic Mass: 347.07045087
• SMILES: c1(CN2CCN(c3c(C#N)cccn3)CC2)c(Cl)cncc1Cl
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C16H15Cl2N5/c17-14-9-20-10-15(18)13(14)11-22-4-6-23(7-5-22)16-12(8-19)2-1-3-21-16/h1-3,9-10H,4-7,11H2
• InChIKey: KFWUAGOWUMZBPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.586859
• LogD (pH = 7.4): 2.871034
• Log P: 2.8761806
• Molar Refractivity: 92.4802 cm^3
• Polarizability: 34.907932 Å^3
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -2.74
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 3