2-{4-[(3,5-dichloropyridin-4-yl)methyl]-1-(furan-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 613204
• Molecular Formular: C17H21Cl2N3O2
• Molecular Mass: 370.27354
• Monoisotopic Mass: 369.10108229
• SMILES: c1(CN2CC(N(Cc3occc3)CC2)CCO)c(Cl)cncc1Cl
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C17H21Cl2N3O2/c18-16-8-20-9-17(19)15(16)12-21-4-5-22(13(10-21)3-6-23)11-14-2-1-7-24-14/h1-2,7-9,13,23H,3-6,10-12H2
• InChIKey: UBTUDCBVQLQDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3,5-dichloropyridin-4-yl)methyl]-1-(furan-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(3,5-dichloropyridin-4-yl)methyl]-1-(furan-2-ylmethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(3,5-dichloropyridin-4-yl)methyl]-1-(2-furylmethyl)piperazin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.063841864
• LogD (pH = 7.4): 1.6614736
• Log P: 1.9665236
• Molar Refractivity: 95.9349 cm^3
• Polarizability: 37.37672 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.9217415

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -3.45
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 6