ethyl 4-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase ID: 844193
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: C(=O)(c1ncccc1O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C18H26N4O4/c1-2-26-18(25)21-11-9-20(10-12-21)14-5-4-8-22(13-14)17(24)16-15(23)6-3-7-19-16/h3,6-7,14,23H,2,4-5,8-13H2,1H3
• InChIKey: FFRHLHSIAUQQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• Synonyms: ethyl 4-{1-[(3-hydroxy-2-pyridinyl)carbonyl]-3-piperidinyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.557981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4061515
• LogD (pH = 7.4): 1.0464832
• Log P: 1.1200086
• Molar Refractivity: 96.3056 cm^3
• Polarizability: 37.00531 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.62
• LOG S: -2.37
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 4