6-[({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-2-carbonitrile

• ChemBase编号: 569572
• 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(CNc2nc(C#N)ccc2)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNc1cccc(n1)C#N
• InChI: InChI=1S/C23H24N6O/c1-30-21-9-3-2-8-20(21)28-12-14-29(15-13-28)23-18(6-5-11-25-23)17-26-22-10-4-7-19(16-24)27-22/h2-11H,12-15,17H2,1H3,(H,26,27)
• InChIKey: YYYONRGKEGREFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-2-carbonitrile
• IUPAC传统名: 6-[({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-2-carbonitrile
• 别名: 6-[({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.376617
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1740758
• LogD (pH = 7.4): 3.8315852
• Log P: 3.8546262
• 摩尔折射率: 119.9676 cm^3
• 极化性: 43.97068 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: 3.28
• LOG S: -5.19
• 极化表面积: 77.31 Å^2
• 可自由旋转的化学键: 6