2-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}pyrazine

• ChemBase编号: 694632
• 分子式: C14H15Cl2N5
• 平均质量: 324.2084
• 单一同位素质量: 323.07045087
• SMILES: c1(CN2CCN(c3nccnc3)CC2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCN(CC1)c1cnccn1)Cl
• InChI: InChI=1S/C14H15Cl2N5/c15-12-7-18-8-13(16)11(12)10-20-3-5-21(6-4-20)14-9-17-1-2-19-14/h1-2,7-9H,3-6,10H2
• InChIKey: ISVKRYFDOCWZHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}pyrazine
• 别名: 2-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4670087
• LogD (pH = 7.4): 1.7960881
• Log P: 1.8024119
• 摩尔折射率: 84.6017 cm^3
• 极化性: 32.19141 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.27
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3