2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]acetamide

• ChemBase ID: 602076
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: n1nccn1CCCNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCCn1nncc1
• InChI: InChI=1S/C16H22N6O2/c23-16(18-5-2-7-22-8-6-19-20-22)15(14-3-1-4-17-13-14)21-9-11-24-12-10-21/h1,3-4,6,8,13,15H,2,5,7,9-12H2,(H,18,23)
• InChIKey: LZWHPAMEOFOVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-[3-(1,2,3-triazol-1-yl)propyl]acetamide
• Synonyms: 2-(4-morpholinyl)-2-(3-pyridinyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.828576
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6298137
• LogD (pH = 7.4): -0.50797987
• Log P: -0.50619245
• Molar Refractivity: 100.2819 cm^3
• Polarizability: 34.252735 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.84
• LOG S: -0.9
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7