2-[6-(piperidin-1-yl)pyridin-3-yl]-2-[4-(pyridin-4-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 651209
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(C(=O)O)c2cnc(N3CCCCC3)cc2)CCN(c2ccncc2)CC1
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N1CCCCC1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H27N5O2/c27-21(28)20(17-4-5-19(23-16-17)25-10-2-1-3-11-25)26-14-12-24(13-15-26)18-6-8-22-9-7-18/h4-9,16,20H,1-3,10-15H2,(H,27,28)
• InChIKey: YPBPPPSVDIOIIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(piperidin-1-yl)pyridin-3-yl]-2-[4-(pyridin-4-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: [6-(piperidin-1-yl)pyridin-3-yl][4-(pyridin-4-yl)piperazin-1-yl]acetic acid
• 别名: (6-piperidin-1-ylpyridin-3-yl)(4-pyridin-4-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.7502418
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.48074248
• LogD (pH = 7.4): 1.2005256
• Log P: 1.1794014
• 摩尔折射率: 109.5495 cm^3
• 极化性: 41.23572 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.96
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5