3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propane-1,2-diol

• ChemBase ID: 511314
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: N1(c2cc(nc(c2)C)C)CCN(CC(O)CO)CC1
• Canonical SMILES: OCC(CN1CCN(CC1)c1cc(C)nc(c1)C)O
• InChI: InChI=1S/C14H23N3O2/c1-11-7-13(8-12(2)15-11)17-5-3-16(4-6-17)9-14(19)10-18/h7-8,14,18-19H,3-6,9-10H2,1-2H3
• InChIKey: OCFDMRMSAIWNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propane-1,2-diol
• IUPAC Traditional name: 3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propane-1,2-diol
• Synonyms: 3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997475
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.173192
• LogD (pH = 7.4): -2.2709062
• Log P: -0.3469598
• Molar Refractivity: 75.8176 cm^3
• Polarizability: 29.025455 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.39
• LOG S: -0.46
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4