N-(4-methylphenyl)-3-oxo-3-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}propanamide

• ChemBase编号: 336746
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCN(CC1)CCc1ccncc1)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)N1CCN(CC1)CCc1ccncc1)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H26N4O2/c1-17-2-4-19(5-3-17)23-20(26)16-21(27)25-14-12-24(13-15-25)11-8-18-6-9-22-10-7-18/h2-7,9-10H,8,11-16H2,1H3,(H,23,26)
• InChIKey: MLWMGFDJVJBRHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-3-oxo-3-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}propanamide
• IUPAC传统名: N-(4-methylphenyl)-3-oxo-3-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}propanamide
• 别名: N-(4-methylphenyl)-3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.159229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34919617
• LogD (pH = 7.4): 1.7597022
• Log P: 1.899597
• 摩尔折射率: 107.1827 cm^3
• 极化性: 40.48579 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.54
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6