ethyl 6-[4-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-3-carboxylate

• ChemBase ID: 360854
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: N1(C(=O)CN(c2ncc(C(=O)OCC)cc2)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CCN(C(=O)C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O5/c1-2-26-20(25)15-4-6-18(21-10-15)22-7-8-23(19(24)12-22)11-14-3-5-16-17(9-14)28-13-27-16/h3-6,9-10H,2,7-8,11-13H2,1H3
• InChIKey: ITCPYRFGQXJRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-[4-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-[4-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-3-carboxylate
• Synonyms: ethyl 6-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-piperazinyl]nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.464386
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0795555
• LogD (pH = 7.4): 2.1124964
• Log P: 2.112934
• Molar Refractivity: 101.5278 cm^3
• Polarizability: 38.632317 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.33
• LOG S: -3.99
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 6