1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 489600
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: COc1c(CN2CCN(CC2)C(=O)c2ccc[nH]2)cc(cc1OC)Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-24-16-11-14(19)10-13(17(16)25-2)12-21-6-8-22(9-7-21)18(23)15-4-3-5-20-15/h3-5,10-11,20H,6-9,12H2,1-2H3
• InChIKey: FVFYAQOJESZZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• Synonyms: 1-(5-chloro-2,3-dimethoxybenzyl)-4-(1H-pyrrol-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8775598
• LogD (pH = 7.4): 2.1270967
• Log P: 2.1314182
• Molar Refractivity: 97.96 cm^3
• Polarizability: 37.399033 Å^3
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.46
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 5