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

• ChemBase编号: 392956
• 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)CCC=C)cccn1
• Canonical SMILES: C=CCCC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H28N4O/c1-3-4-11-21(27)24-17-19-9-7-12-23-22(19)26-15-13-25(14-16-26)20-10-6-5-8-18(20)2/h3,5-10,12H,1,4,11,13-17H2,2H3,(H,24,27)
• InChIKey: DMUJDAVLTZSDEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.474649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2572703
• LogD (pH = 7.4): 3.9169717
• Log P: 3.9400363
• 摩尔折射率: 112.0232 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.27
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7