1-methyl-4-{1-[1-(pyridin-4-yl)piperidin-4-yl]ethyl}piperazine

• ChemBase编号: 735876
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: N1(C(C2CCN(c3ccncc3)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1ccncc1)C
• InChI: InChI=1S/C17H28N4/c1-15(20-13-11-19(2)12-14-20)16-5-9-21(10-6-16)17-3-7-18-8-4-17/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3
• InChIKey: FUYDDDYABPZCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(pyridin-4-yl)piperidin-4-yl]ethyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[1-(pyridin-4-yl)piperidin-4-yl]ethyl}piperazine
• 别名: 1-methyl-4-{1-[1-(4-pyridinyl)-4-piperidinyl]ethyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7594595
• LogD (pH = 7.4): -1.3465368
• Log P: 1.6147187
• 摩尔折射率: 89.0677 cm^3
• 极化性: 34.277836 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.28
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3