2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 775515
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CC1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H24N6O3/c25-16(19-8-6-15-21-18(27)23-22-15)12-14-17(26)20-9-11-24(14)10-7-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,25)(H,20,26)(H2,21,22,23,27)
• InChIKey: OVRSPTUUGRNBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.563792
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.7417679
• LogD (pH = 7.4): -0.49176013
• Log P: -0.48030493
• 摩尔折射率: 98.7443 cm^3
• 极化性: 37.963036 Å^3
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.77
• LOG S: -1.71
• 极化表面积: 122.98 Å^2
• 可自由旋转的化学键: 8