N,N-bis(prop-2-en-1-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide

• ChemBase ID: 846054
• Molecular Formular: C15H22N6O2
• Molecular Mass: 318.37418
• Monoisotopic Mass: 318.18042397
• SMILES: c1(C(=O)N2CCN(CC(=O)N(CC=C)CC=C)CC2)nc[nH]n1
• Canonical SMILES: C=CCN(C(=O)CN1CCN(CC1)C(=O)c1n[nH]cn1)CC=C
• InChI: InChI=1S/C15H22N6O2/c1-3-5-20(6-4-2)13(22)11-19-7-9-21(10-8-19)15(23)14-16-12-17-18-14/h3-4,12H,1-2,5-11H2,(H,16,17,18)
• InChIKey: IPHKMAFSFLJKHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(prop-2-en-1-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N,N-bis(prop-2-en-1-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• Synonyms: N,N-diallyl-2-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.227044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2544858
• LogD (pH = 7.4): -0.017214693
• Log P: 0.04741539
• Molar Refractivity: 89.5279 cm^3
• Polarizability: 32.76402 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -2.02
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 7