1-[(2,3-dimethoxyphenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 788702
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H26N4O2/c1-20-8-7-19-17(20)14-22-11-9-21(10-12-22)13-15-5-4-6-16(23-2)18(15)24-3/h4-8H,9-14H2,1-3H3
• InChIKey: JZXCERRUSCQCRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-(2,3-dimethoxybenzyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.63103086
• LogD (pH = 7.4): 1.1585644
• Log P: 1.3492652
• 摩尔折射率: 95.3683 cm^3
• 极化性: 36.90179 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -0.25
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 4