4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase ID: 418136
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(c(N2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C17H25N5O2/c1-20-7-9-21(10-8-20)15-4-6-22(12-16(15)23)14-3-5-19-17(24-2)13(14)11-18/h3,5,15-16,23H,4,6-10,12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: MGOQNGUANXITPG-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• Synonyms: 4-[(3R*,4R*)-3-hydroxy-4-(4-methyl-1-piperazinyl)-1-piperidinyl]-2-methoxynicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.209792
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4281905
• LogD (pH = 7.4): -0.65815854
• Log P: 0.34013072
• Molar Refractivity: 93.4263 cm^3
• Polarizability: 35.562923 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.15
• LOG S: -1.0
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 3