N-(3-ethylphenyl)-4-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-4-oxobutanamide

• ChemBase编号: 532064
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(c2nc(ccc2)C)CCN(C(=O)CCC(=O)Nc2cc(ccc2)CC)CC1
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C22H28N4O2/c1-3-18-7-5-8-19(16-18)24-21(27)10-11-22(28)26-14-12-25(13-15-26)20-9-4-6-17(2)23-20/h4-9,16H,3,10-15H2,1-2H3,(H,24,27)
• InChIKey: VNFRIAAIYIAPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-4-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-(3-ethylphenyl)-4-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-4-oxobutanamide
• 别名: N-(3-ethylphenyl)-4-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.184561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.370119
• LogD (pH = 7.4): 2.6751487
• Log P: 2.8806136
• 摩尔折射率: 112.3688 cm^3
• 极化性: 41.942703 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.11
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6