3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 462076
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CCN(C(=O)CCn2c(ncc2)CC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCN(CC1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C20H26N4O3/c1-3-18-21-8-10-22(18)9-7-19(25)23-11-13-24(14-12-23)20(26)16-5-4-6-17(15-16)27-2/h4-6,8,10,15H,3,7,9,11-14H2,1-2H3
• InChIKey: QUWCAIHCAPXFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.034020033
• LogD (pH = 7.4): 0.8310351
• Log P: 1.0279751
• 摩尔折射率: 102.8317 cm^3
• 极化性: 39.081383 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.58
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6