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

• ChemBase编号: 748302
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(c2ncccc2C)CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H27N3O3/c1-15-6-5-9-21-20(15)23-12-10-22(11-13-23)14-16-7-8-17(24-2)19(26-4)18(16)25-3/h5-9H,10-14H2,1-4H3
• InChIKey: UNNSCEXOGOIBII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• 别名: 1-(3-methyl-2-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): 1.4292884
• LogD (pH = 7.4): 2.9706273
• Log P: 3.070075
• 摩尔折射率: 103.7367 cm^3
• 极化性: 39.485867 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: -3.13
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 3