2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 664330
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(N2CCN(C3CCN(CC3)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C16H23N5/c1-19-7-4-15(5-8-19)20-9-11-21(12-10-20)16-14(13-17)3-2-6-18-16/h2-3,6,15H,4-5,7-12H2,1H3
• InChIKey: FAYJKIOYXITBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[4-(1-methylpiperidin-4-yl)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): -2.8692548
• LogD (pH = 7.4): -0.57112086
• Log P: 1.1880966
• 摩尔折射率: 85.866 cm^3
• 极化性: 32.415504 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -0.69
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2