3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]propan-1-one

• ChemBase编号: 327243
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(CN(C(=O)CCn2c(ncc2)CC)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCN(C(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N4O2/c1-5-19-22-11-13-23(19)12-10-20(26)24-14-15-25(21(2,3)16-24)17-6-8-18(27-4)9-7-17/h6-9,11,13H,5,10,12,14-16H2,1-4H3
• InChIKey: RYQQHMJTJLOSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]propan-1-one
• 别名: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5274123
• LogD (pH = 7.4): 2.3380616
• Log P: 2.5351782
• 摩尔折射率: 107.4455 cm^3
• 极化性: 41.051186 Å^3
• 极化表面积: 50.6 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: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.83
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6