4-{1-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase ID: 673037
• Molecular Formular: C18H28N6O3
• Molecular Mass: 376.45332
• Monoisotopic Mass: 376.22228879
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)ncn[nH]1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C18H28N6O3/c25-17(23-8-10-27-11-9-23)14-2-1-5-24(12-14)15-3-6-22(7-4-15)18(26)16-19-13-20-21-16/h13-15H,1-12H2,(H,19,20,21)
• InChIKey: OOBVFNAGYMQJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• Synonyms: 3-(morpholin-4-ylcarbonyl)-1'-(1H-1,2,4-triazol-5-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.053222
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.665376
• LogD (pH = 7.4): -3.0650494
• Log P: -3.03898
• Molar Refractivity: 101.6376 cm^3
• Polarizability: 38.05013 Å^3
• Polar Surface Area: 94.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.97
• LOG S: -2.43
• Polar Surface Area: 94.66 Å^2
• Rotatable Bonds: 3