4-ethyl-3-(2-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one

• ChemBase编号: 518392
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)CC2C(=O)NCCN2CC)CC1)CC
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C18H30N6O3/c1-3-22-10-7-19-17(26)14(22)12-16(25)23-8-5-13(6-9-23)11-15-20-21-18(27)24(15)4-2/h13-14H,3-12H2,1-2H3,(H,19,26)(H,21,27)
• InChIKey: KVDKCVSVFXQICE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(2-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one
• IUPAC传统名: 4-ethyl-3-(2-{4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one
• 别名: 4-ethyl-3-(2-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.517713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8869678
• LogD (pH = 7.4): -0.7371115
• Log P: -0.6567855
• 摩尔折射率: 100.8403 cm^3
• 极化性: 38.781326 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.73
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 6