2-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylpyrazine

• ChemBase ID: 515778
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(=O)c2ncc(nc2)C)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-10-20-15(11-19-13)18(23)22-9-8-21(12-14(22)2)16-6-4-5-7-17(16)24-3/h4-7,10-11,14H,8-9,12H2,1-3H3
• InChIKey: YEXQEKPPDKMCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylpyrazine
• IUPAC Traditional name: 2-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylpyrazine
• Synonyms: 2-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-5-methylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3498979
• LogD (pH = 7.4): 1.3502529
• Log P: 1.3502574
• Molar Refractivity: 92.2661 cm^3
• Polarizability: 34.8804 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.04
• LOG S: -2.47
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3