2-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 704567
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CC[C@H]([C@@H](C1)O)N1CCOCC1)C
• InChI: InChI=1S/C17H24N4O2/c1-12-9-13(2)19-17(14(12)10-18)21-4-3-15(16(22)11-21)20-5-7-23-8-6-20/h9,15-16,22H,3-8,11H2,1-2H3/t15-,16-/m1/s1
• InChIKey: JBIUUZBBIUFHCA-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-[(3R*,4R*)-3-hydroxy-4-(4-morpholinyl)-1-piperidinyl]-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.45313108
• LogD (pH = 7.4): 0.93738616
• Log P: 1.0769736
• Molar Refractivity: 89.6202 cm^3
• Polarizability: 33.896206 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -1.23
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 2