2-[({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-4-carbonitrile

• ChemBase编号: 491598
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNc2nccc(C#N)c2)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNc1nccc(c1)C#N
• InChI: InChI=1S/C23H24N6O/c1-30-21-7-3-2-6-20(21)28-11-13-29(14-12-28)23-19(5-4-9-26-23)17-27-22-15-18(16-24)8-10-25-22/h2-10,15H,11-14,17H2,1H3,(H,25,27)
• InChIKey: YEZMAAZXJQZSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-4-carbonitrile
• IUPAC传统名: 2-[({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-4-carbonitrile
• 别名: 2-[({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.112644
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7883873
• LogD (pH = 7.4): 3.445737
• Log P: 3.4687757
• 摩尔折射率: 120.3396 cm^3
• 极化性: 43.96459 Å^3
• 极化表面积: 77.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.1
• 极化表面积: 77.31 Å^2
• 可自由旋转的化学键: 6