1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 695820
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(CN(C(=O)CCCn2c(ncc2)C)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C21H30N4O2/c1-17-22-11-13-23(17)12-5-6-20(26)24-14-15-25(21(2,3)16-24)18-7-9-19(27-4)10-8-18/h7-11,13H,5-6,12,14-16H2,1-4H3
• InChIKey: FKWOFVHCWPHMIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0965829
• LogD (pH = 7.4): 1.8780601
• Log P: 2.1233037
• 摩尔折射率: 107.5736 cm^3
• 极化性: 41.05165 Å^3
• 极化表面积: 50.6 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: 1.95
• LOG S: -3.57
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6