methyl 4-{4-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]piperazin-1-yl}benzoate

• ChemBase编号: 444818
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(ncc1)CC)CC(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)Cn1ccnc1CC
• InChI: InChI=1S/C19H24N4O3/c1-3-17-20-8-9-23(17)14-18(24)22-12-10-21(11-13-22)16-6-4-15(5-7-16)19(25)26-2/h4-9H,3,10-14H2,1-2H3
• InChIKey: VSPQTWBUYCMCIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[(2-ethyl-1H-imidazol-1-yl)acetyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7796831
• LogD (pH = 7.4): 1.5869027
• Log P: 1.762162
• 摩尔折射率: 99.2512 cm^3
• 极化性: 37.448315 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: 1.54
• LOG S: -3.11
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6