2-acetamido-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase ID: 734525
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)CNC(=O)C)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)CNC(=O)C
• InChI: InChI=1S/C21H27N5O3/c1-16(27)23-15-20(28)24-14-17-6-5-9-22-21(17)26-12-10-25(11-13-26)18-7-3-4-8-19(18)29-2/h3-9H,10-15H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: XCPINRRAFHWKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-acetamido-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• Synonyms: N~2~-acetyl-N~1~-({2-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyridinyl}methyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.944831
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.19804771
• LogD (pH = 7.4): 0.8549527
• Log P: 0.8779751
• Molar Refractivity: 112.3757 cm^3
• Polarizability: 42.097313 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -3.62
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6