3-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)but-2-enamide

• ChemBase编号: 830576
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C=C(C)C)cccn1
• Canonical SMILES: CC(=CC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C22H28N4O/c1-17(2)15-21(27)24-16-19-8-6-10-23-22(19)26-13-11-25(12-14-26)20-9-5-4-7-18(20)3/h4-10,15H,11-14,16H2,1-3H3,(H,24,27)
• InChIKey: BELAXNKNVZGKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)but-2-enamide
• IUPAC传统名: 3-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)but-2-enamide
• 别名: 3-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)but-2-enamide

理论计算性质

JChem

• Acid pKa: 15.494454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.357922
• LogD (pH = 7.4): 4.0175796
• Log P: 4.0406404
• 摩尔折射率: 112.7534 cm^3
• 极化性: 41.72658 Å^3
• 极化表面积: 48.47 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: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.38
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5