1-[(3-chloropyridin-4-yl)methyl]-4-(pyridin-3-yl)piperazine

• ChemBase编号: 433613
• 分子式: C15H17ClN4
• 平均质量: 288.77528
• 单一同位素质量: 288.11417424
• SMILES: N1(c2cnccc2)CCN(Cc2c(Cl)cncc2)CC1
• Canonical SMILES: Clc1cnccc1CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C15H17ClN4/c16-15-11-18-5-3-13(15)12-19-6-8-20(9-7-19)14-2-1-4-17-10-14/h1-5,10-11H,6-9,12H2
• InChIKey: BNAVQLIONIBUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloropyridin-4-yl)methyl]-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-[(3-chloropyridin-4-yl)methyl]-4-(pyridin-3-yl)piperazine
• 别名: 1-[(3-chloropyridin-4-yl)methyl]-4-pyridin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62888294
• LogD (pH = 7.4): 1.7659198
• Log P: 1.8215822
• 摩尔折射率: 81.6403 cm^3
• 极化性: 31.149439 Å^3
• 极化表面积: 32.26 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: 1.59
• LOG S: -1.66
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3