1-(2,6-dimethylpyridin-4-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

• ChemBase编号: 642936
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(c(CN2CCN(c3cc(nc(c3)C)C)CC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H29N3O3/c1-15-12-18(13-16(2)22-15)24-10-8-23(9-11-24)14-17-6-7-19(25-3)21(27-5)20(17)26-4/h6-7,12-13H,8-11,14H2,1-5H3
• InChIKey: LXRSTTWGSMMEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-(2,3,4-trimethoxybenzyl)piperazine

理论计算性质

Provided by Chembridge

• Log P: 2.67
• LOG S: -3.26
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 107.565 cm^3
• 极化性: 41.246544 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0120605
• LogD (pH = 7.4): 0.5138587
• Log P: 2.2249365