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

• ChemBase编号: 527393
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(c(CN2CCN(Cc3ncccc3C)CC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H29N3O3/c1-16-6-5-9-22-18(16)15-24-12-10-23(11-13-24)14-17-7-8-19(25-2)21(27-4)20(17)26-3/h5-9H,10-15H2,1-4H3
• InChIKey: WBELKFPJEFJKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)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): 0.7708547
• LogD (pH = 7.4): 2.2145898
• Log P: 2.3904424
• 摩尔折射率: 107.0151 cm^3
• 极化性: 41.71258 Å^3
• 极化表面积: 47.06 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: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -1.05
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 4