2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(piperidin-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 493056
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(c(nc(cc1C1CCNCC1)c1cc2c(OCO2)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCNCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N4O2/c19-9-14-13(11-3-5-21-6-4-11)8-15(22-18(14)20)12-1-2-16-17(7-12)24-10-23-16/h1-2,7-8,11,21H,3-6,10H2,(H2,20,22)
• InChIKey: WVAFEFIDQJGORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(piperidin-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(piperidin-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(1,3-benzodioxol-5-yl)-4-piperidin-4-ylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.586607
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.081604
• LogD (pH = 7.4): -0.35482606
• Log P: 2.1385753
• Molar Refractivity: 90.5887 cm^3
• Polarizability: 35.740368 Å^3
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.96
• LOG S: -3.34
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 2