1-{[6-(3-chlorophenyl)pyridin-3-yl]methyl}-4-methylpiperazine

• ChemBase ID: 721077
• Molecular Formular: C17H20ClN3
• Molecular Mass: 301.8138
• Monoisotopic Mass: 301.13457534
• SMILES: n1c(c2cc(Cl)ccc2)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3/c1-20-7-9-21(10-8-20)13-14-5-6-17(19-12-14)15-3-2-4-16(18)11-15/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: SOCWNXVROAEODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[6-(3-chlorophenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{[6-(3-chlorophenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• Synonyms: 1-{[6-(3-chlorophenyl)pyridin-3-yl]methyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5104795
• LogD (pH = 7.4): 2.285272
• Log P: 3.18121
• Molar Refractivity: 88.0629 cm^3
• Polarizability: 35.656853 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.9
• LOG S: -2.02
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3