1-(4-methoxyphenyl)-2,2-dimethyl-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 363198
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(C(CN(Cc2n(ccn2)C)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)Cc1nccn1C
• InChI: InChI=1S/C18H26N4O/c1-18(2)14-21(13-17-19-9-10-20(17)3)11-12-22(18)15-5-7-16(23-4)8-6-15/h5-10H,11-14H2,1-4H3
• InChIKey: CNEGAXQHLXJKIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9551906
• LogD (pH = 7.4): 2.2228339
• Log P: 2.3707354
• 摩尔折射率: 93.848 cm^3
• 极化性: 35.842976 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.75
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4