1-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 421426
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1(C(C(=O)NCc2ccncc2)CNCC1)C(=O)C1CCOCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)C1CCOCC1)NCc1ccncc1
• InChI: InChI=1S/C17H24N4O3/c22-16(20-11-13-1-5-18-6-2-13)15-12-19-7-8-21(15)17(23)14-3-9-24-10-4-14/h1-2,5-6,14-15,19H,3-4,7-12H2,(H,20,22)
• InChIKey: LTKLZGUUZDZQCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-(oxane-4-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• Synonyms: N-(4-pyridinylmethyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 34.731464 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.983658
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.766879
• LogD (pH = 7.4): -1.252677
• Log P: -1.084385
• Molar Refractivity: 88.7699 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: -0.95
• LOG S: -0.82