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

• ChemBase编号: 525804
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(c(CN2CCN(c3c(cncc3)C)CC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H27N3O3/c1-15-13-21-8-7-17(15)23-11-9-22(10-12-23)14-16-5-6-18(24-2)20(26-4)19(16)25-3/h5-8,13H,9-12,14H2,1-4H3
• InChIKey: RDGYLIREHYIDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• 别名: 1-(3-methyl-4-pyridinyl)-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): 0.2640934
• LogD (pH = 7.4): 1.4729878
• Log P: 2.4756176
• 摩尔折射率: 103.4232 cm^3
• 极化性: 39.48156 Å^3
• 极化表面积: 47.06 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.98
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 3