1-(2-ethoxybenzoyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 514057
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)c2c(OCC)cccc2)C(C(=O)NCc2ncccc2)CNCC1
• Canonical SMILES: CCOc1ccccc1C(=O)N1CCNCC1C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-2-27-18-9-4-3-8-16(18)20(26)24-12-11-21-14-17(24)19(25)23-13-15-7-5-6-10-22-15/h3-10,17,21H,2,11-14H2,1H3,(H,23,25)
• InChIKey: OIDQCMFKBHDNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxybenzoyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-(2-ethoxybenzoyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• Synonyms: 1-(2-ethoxybenzoyl)-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.282903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9604448
• LogD (pH = 7.4): 0.4628071
• Log P: 0.6293922
• Molar Refractivity: 101.3793 cm^3
• Polarizability: 39.278107 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.04
• LOG S: -1.86
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6