N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 426293
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)c2cnccc2)cccn1
• Canonical SMILES: O=C(c1cccnc1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H22N6O/c28-21(18-6-3-8-22-15-18)25-16-17-5-4-10-24-20(17)27-13-11-26(12-14-27)19-7-1-2-9-23-19/h1-10,15H,11-14,16H2,(H,25,28)
• InChIKey: FJFSAOQUMJSHAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.767995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6023774
• LogD (pH = 7.4): 2.0891998
• Log P: 2.1542168
• 摩尔折射率: 109.7792 cm^3
• 极化性: 40.41029 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.5
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5