3-butyl-4-ethyl-1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 609747
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-3-5-11-19-22-25(21(27)24(19)4-2)16-20(26)23-14-12-18(13-15-23)17-9-7-6-8-10-17/h6-10,18H,3-5,11-16H2,1-2H3
• InChIKey: WSAVSMDNQBKMTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-ethyl-1-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-4-ethyl-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-1,2,4-triazol-3-one
• 别名: 5-butyl-4-ethyl-2-[2-oxo-2-(4-phenyl-1-piperidinyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.576211
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2235568
• LogD (pH = 7.4): 3.2235568
• Log P: 3.2235568
• 摩尔折射率: 106.0223 cm^3
• 极化性: 40.774452 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.87
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 7