N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 421788
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)C2NC(=O)CC2)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)C1CCC(=O)N1
• InChI: InChI=1S/C22H27N5O3/c1-30-19-7-3-2-6-18(19)26-11-13-27(14-12-26)21-16(5-4-10-23-21)15-24-22(29)17-8-9-20(28)25-17/h2-7,10,17H,8-9,11-15H2,1H3,(H,24,29)(H,25,28)
• InChIKey: YCWOSENFIVJORY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide
• Synonyms: N-({2-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-5-oxoprolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.303932
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.63700634
• LogD (pH = 7.4): 1.2938609
• Log P: 1.3169343
• Molar Refractivity: 115.0163 cm^3
• Polarizability: 43.212414 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -3.12
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5