ethyl 2-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]pyridine-3-carboxylate

• ChemBase ID: 533576
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: c1(c(C(=O)OCC)cccn1)N1CCN(C2CC(NC(C2)(C)C)(C)C)CC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCN(CC1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H34N4O2/c1-6-27-19(26)17-8-7-9-22-18(17)25-12-10-24(11-13-25)16-14-20(2,3)23-21(4,5)15-16/h7-9,16,23H,6,10-15H2,1-5H3
• InChIKey: ITIVUZFSNYJYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]pyridine-3-carboxylate
• Synonyms: ethyl 2-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2725718
• LogD (pH = 7.4): -0.44358018
• Log P: 2.7035408
• Molar Refractivity: 109.7376 cm^3
• Polarizability: 42.369125 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -3.19
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5