1-[(3,5-dichloropyridin-4-yl)methyl]-4-(oxan-4-yl)piperazine

• ChemBase ID: 407676
• Molecular Formular: C15H21Cl2N3O
• Molecular Mass: 330.25274
• Monoisotopic Mass: 329.10616767
• SMILES: c1(CN2CCN(C3CCOCC3)CC2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCN(CC1)C1CCOCC1)Cl
• InChI: InChI=1S/C15H21Cl2N3O/c16-14-9-18-10-15(17)13(14)11-19-3-5-20(6-4-19)12-1-7-21-8-2-12/h9-10,12H,1-8,11H2
• InChIKey: JZBYTNHRSDPWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(oxan-4-yl)piperazine
• IUPAC Traditional name: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(oxan-4-yl)piperazine
• Synonyms: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 86.579 cm^3
• Polarizability: 33.929787 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2472622
• LogD (pH = 7.4): 0.48185757
• Log P: 1.7133652

供应商提供(Chembridge)

• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -3.15