3-butyl-4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-methylpiperazin-2-one

• ChemBase编号: 774811
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(C(=O)N(CC1)C)CCCC)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C17H28N4O2/c1-4-6-7-14-17(23)19(3)12-13-21(14)16(22)8-10-20-11-9-18-15(20)5-2/h9,11,14H,4-8,10,12-13H2,1-3H3
• InChIKey: NESKQNNCXHQTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19079487
• LogD (pH = 7.4): 0.98780984
• Log P: 1.1847498
• 摩尔折射率: 89.3278 cm^3
• 极化性: 34.54683 Å^3
• 极化表面积: 58.44 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: 1.24
• LOG S: -2.6
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7