2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-6-phenylpyridine-3-carbonitrile

• ChemBase ID: 844286
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(c(nc(c(c1C1CCN(CC1)CCOC)C)c1ccccc1)N)C#N
• Canonical SMILES: COCCN1CCC(CC1)c1c(C#N)c(N)nc(c1C)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-15-19(16-8-10-25(11-9-16)12-13-26-2)18(14-22)21(23)24-20(15)17-6-4-3-5-7-17/h3-7,16H,8-13H2,1-2H3,(H2,23,24)
• InChIKey: ZTFVNEIPJHQRNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-6-phenylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-6-phenylpyridine-3-carbonitrile
• Synonyms: 2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-6-phenylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.494207
• LogD (pH = 7.4): 2.2504458
• Log P: 3.3648355
• Molar Refractivity: 106.2012 cm^3
• Polarizability: 41.29325 Å^3
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -3.85
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 5