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

• ChemBase编号: 706023
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: N1(c2ccncc2)CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C17H22N4/c1-2-15-3-4-16(19-13-15)14-20-9-11-21(12-10-20)17-5-7-18-8-6-17/h3-8,13H,2,9-12,14H2,1H3
• InChIKey: YYJLLGFWGFQODP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30710623
• LogD (pH = 7.4): 1.3785895
• Log P: 2.2569995
• 摩尔折射率: 85.9555 cm^3
• 极化性: 32.884403 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -0.5
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4