1-[4-(2-phenylethyl)piperazin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase编号: 744373
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCN(CC1)CCc1ccccc1)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-17(2)20-22-10-12-25(20)18(3)21(26)24-15-13-23(14-16-24)11-9-19-7-5-4-6-8-19/h4-8,10,12,17-18H,9,11,13-16H2,1-3H3
• InChIKey: RVHQOWGFOSOJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-phenylethyl)piperazin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
• 别名: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-(2-phenylethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33712977
• LogD (pH = 7.4): 2.6463342
• Log P: 2.9924498
• 摩尔折射率: 105.1634 cm^3
• 极化性: 40.690723 Å^3
• 极化表面积: 41.37 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: 2.59
• LOG S: -4.0
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6