4-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-3-propylmorpholine

• ChemBase ID: 517023
• Molecular Formular: C16H28N6O2
• Molecular Mass: 336.43252
• Monoisotopic Mass: 336.22737417
• SMILES: c1(C(=O)N2C(COCC2)CCC)nnn(c1)CCN1CCNCC1
• Canonical SMILES: CCCC1COCCN1C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H28N6O2/c1-2-3-14-13-24-11-10-22(14)16(23)15-12-21(19-18-15)9-8-20-6-4-17-5-7-20/h12,14,17H,2-11,13H2,1H3
• InChIKey: UYHKQDRDKVSTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-3-propylmorpholine
• IUPAC Traditional name: 4-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-3-propylmorpholine
• Synonyms: 4-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-propylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7946076
• LogD (pH = 7.4): -1.4722078
• Log P: 0.35195458
• Molar Refractivity: 103.211 cm^3
• Polarizability: 35.286697 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.25
• LOG S: -1.9
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6