2-amino-6-(2,4-dichlorophenyl)-4-(piperidin-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 579335
• Molecular Formular: C17H16Cl2N4
• Molecular Mass: 347.24174
• Monoisotopic Mass: 346.07520189
• SMILES: c1(c(nc(c2c(cc(cc2)Cl)Cl)cc1C1CNCCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCCNC1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H16Cl2N4/c18-11-3-4-12(15(19)6-11)16-7-13(10-2-1-5-22-9-10)14(8-20)17(21)23-16/h3-4,6-7,10,22H,1-2,5,9H2,(H2,21,23)
• InChIKey: JRDAGJUSGHICKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2,4-dichlorophenyl)-4-(piperidin-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2,4-dichlorophenyl)-4-(piperidin-3-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2,4-dichlorophenyl)-4-piperidin-3-ylnicotinonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2
• Log P: 4.32
• LOG S: -4.68

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.504904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5927991
• LogD (pH = 7.4): 1.4286354
• Log P: 3.801385
• Molar Refractivity: 94.3544 cm^3
• Polarizability: 37.020145 Å^3
• Polar Surface Area: 74.73 Å^2