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

• ChemBase编号: 455630
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CC2C(=O)NCCN2CC)CC1)C)CC
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)N1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H30N6O3/c1-4-22-11-8-19-17(26)14(22)12-15(25)23-9-6-13(7-10-23)16-20-21(3)18(27)24(16)5-2/h13-14H,4-12H2,1-3H3,(H,19,26)
• InChIKey: PQVRVVWXZWKZOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.161098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8518914
• LogD (pH = 7.4): -0.70173717
• Log P: -0.6217109
• 摩尔折射率: 101.1619 cm^3
• 极化性: 38.781326 Å^3
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.6
• LOG S: -1.05
• 极化表面积: 92.47 Å^2
• 可自由旋转的化学键: 5