2-[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 491615
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: c1(N2CCN(C(CO)CO)CC2)c(C#N)cccn1
• Canonical SMILES: OCC(N1CCN(CC1)c1ncccc1C#N)CO
• InChI: InChI=1S/C13H18N4O2/c14-8-11-2-1-3-15-13(11)17-6-4-16(5-7-17)12(9-18)10-19/h1-3,12,18-19H,4-7,9-10H2
• InChIKey: PFYSLMLCUCLOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 2-{4-[2-hydroxy-1-(hydroxymethyl)ethyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738278
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4831399
• LogD (pH = 7.4): -0.257593
• Log P: -0.15914641
• Molar Refractivity: 72.6697 cm^3
• Polarizability: 27.350958 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.5
• LOG S: 0.06
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 4