2-amino-6-(4-hydroxyphenyl)-5-methyl-4-(piperidin-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 683206
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(c(nc(c(c1C1CCNCC1)C)c1ccc(cc1)O)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1C1CCNCC1)C)c1ccc(cc1)O
• InChI: InChI=1S/C18H20N4O/c1-11-16(12-6-8-21-9-7-12)15(10-19)18(20)22-17(11)13-2-4-14(23)5-3-13/h2-5,12,21,23H,6-9H2,1H3,(H2,20,22)
• InChIKey: VYOYGLNIFDZKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-hydroxyphenyl)-5-methyl-4-(piperidin-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(4-hydroxyphenyl)-5-methyl-4-(piperidin-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(4-hydroxyphenyl)-5-methyl-4-piperidin-4-ylnicotinonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.51
• Polar Surface Area: 94.96 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 3
• Log P: 2.79

JChem

• Molar Refractivity: 91.8439 cm^3
• Polarizability: 35.663048 Å^3
• Polar Surface Area: 94.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.977552
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.48570353
• LogD (pH = 7.4): 0.39999527
• Log P: 1.6432177