1-{6-[4-(2-phenoxyethyl)piperazin-1-yl]pyridin-2-yl}ethan-1-ol

• ChemBase ID: 694870
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1c(N2CCN(CC2)CCOc2ccccc2)cccc1C(O)C
• Canonical SMILES: CC(c1cccc(n1)N1CCN(CC1)CCOc1ccccc1)O
• InChI: InChI=1S/C19H25N3O2/c1-16(23)18-8-5-9-19(20-18)22-12-10-21(11-13-22)14-15-24-17-6-3-2-4-7-17/h2-9,16,23H,10-15H2,1H3
• InChIKey: IMEBYHMEVQUDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[4-(2-phenoxyethyl)piperazin-1-yl]pyridin-2-yl}ethan-1-ol
• IUPAC Traditional name: 1-{6-[4-(2-phenoxyethyl)piperazin-1-yl]pyridin-2-yl}ethanol
• Synonyms: 1-{6-[4-(2-phenoxyethyl)-1-piperazinyl]-2-pyridinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7942144
• LogD (pH = 7.4): 2.4894745
• Log P: 2.8321304
• Molar Refractivity: 96.0331 cm^3
• Polarizability: 36.986893 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -2.18
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6