2-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-3-methoxyphenol

• ChemBase ID: 391272
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c1(N2CCN(Cc3c(O)cccc3OC)CC2)ncc(cn1)Cl
• Canonical SMILES: COc1cccc(c1CN1CCN(CC1)c1ncc(cn1)Cl)O
• InChI: InChI=1S/C16H19ClN4O2/c1-23-15-4-2-3-14(22)13(15)11-20-5-7-21(8-6-20)16-18-9-12(17)10-19-16/h2-4,9-10,22H,5-8,11H2,1H3
• InChIKey: RROAKAGZFJQIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-3-methoxyphenol
• IUPAC Traditional name: 2-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-3-methoxyphenol
• Synonyms: 2-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-3-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.752567
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6073901
• LogD (pH = 7.4): 2.1883612
• Log P: 2.3431566
• Molar Refractivity: 91.0085 cm^3
• Polarizability: 34.31067 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -1.53
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 4