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

• ChemBase编号: 828542
• 分子式: C16H15Cl2N5
• 平均质量: 348.2298
• 单一同位素质量: 347.07045087
• SMILES: c1(CN2CCN(c3c(C#N)cccn3)CC2)c(Cl)cncc1Cl
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C16H15Cl2N5/c17-14-9-20-10-15(18)13(14)11-22-4-6-23(7-5-22)16-12(8-19)2-1-3-21-16/h1-3,9-10H,4-7,11H2
• InChIKey: KFWUAGOWUMZBPD-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}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.586859
• LogD (pH = 7.4): 2.871034
• Log P: 2.8761806
• 摩尔折射率: 92.4802 cm^3
• 极化性: 34.907932 Å^3
• 极化表面积: 56.05 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: 2.04
• LOG S: -2.74
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 3