4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 371741
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(C(CN(Cc2n(ccn2)CC)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)Cc1nccn1CC
• InChI: InChI=1S/C19H28N4O/c1-5-22-11-10-20-18(22)14-21-12-13-23(19(2,3)15-21)16-6-8-17(24-4)9-7-16/h6-11H,5,12-15H2,1-4H3
• InChIKey: GVWYCSCINFNIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-[(1-ethylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): 1.2826416
• LogD (pH = 7.4): 2.5723028
• Log P: 2.7275434
• 摩尔折射率: 98.5966 cm^3
• 极化性: 37.686317 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5