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

• ChemBase编号: 663852
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H28N4O3/c1-21-8-7-20-17(21)14-23-11-9-22(10-12-23)13-15-5-6-16(24-2)19(26-4)18(15)25-3/h5-8H,9-14H2,1-4H3
• InChIKey: TVBNQXTWHVGATD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.546898
• LogD (pH = 7.4): 1.0637399
• Log P: 1.191594
• 摩尔折射率: 101.8315 cm^3
• 极化性: 39.42394 Å^3
• 极化表面积: 51.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.32
• LOG S: -0.59
• 极化表面积: 51.99 Å^2
• 可自由旋转的化学键: 4