1-(pyridin-4-yl)-4-[(2,4,5-trimethylphenyl)methyl]piperazine

• ChemBase编号: 538315
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: N1(c2ccncc2)CCN(Cc2cc(c(cc2C)C)C)CC1
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCN(CC1)c1ccncc1)C
• InChI: InChI=1S/C19H25N3/c1-15-12-17(3)18(13-16(15)2)14-21-8-10-22(11-9-21)19-4-6-20-7-5-19/h4-7,12-13H,8-11,14H2,1-3H3
• InChIKey: RZDPRGKPPKFZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-yl)-4-[(2,4,5-trimethylphenyl)methyl]piperazine
• IUPAC传统名: 1-(pyridin-4-yl)-4-[(2,4,5-trimethylphenyl)methyl]piperazine
• 别名: 1-pyridin-4-yl-4-(2,4,5-trimethylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4139523
• LogD (pH = 7.4): 2.331005
• Log P: 3.975474
• 摩尔折射率: 94.116 cm^3
• 极化性: 35.4961 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.56
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3