1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 346256
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C22H28N6O2/c1-25-6-5-23-21(25)16-28-9-7-27(8-10-28)15-18-14-26(2)24-22(18)17-3-4-19-20(13-17)30-12-11-29-19/h3-6,13-14H,7-12,15-16H2,1-2H3
• InChIKey: GXDFSOCAIJGCHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9064771
• LogD (pH = 7.4): 1.1743609
• Log P: 1.638676
• 摩尔折射率: 127.0669 cm^3
• 极化性: 45.68934 Å^3
• 极化表面积: 60.58 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: 8
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.58
• 极化表面积: 60.58 Å^2
• 可自由旋转的化学键: 5