3-[4-(2-ethylphenyl)piperazin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

• ChemBase编号: 853528
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCN(c2c(CC)cccc2)CC1)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)C(=O)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C22H27N3O2/c1-3-18-9-5-7-11-20(18)24-12-14-25(15-13-24)22(27)16-21(26)23-19-10-6-4-8-17(19)2/h4-11H,3,12-16H2,1-2H3,(H,23,26)
• InChIKey: DCBKKVDLDRAEOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.132938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9484825
• LogD (pH = 7.4): 3.9531844
• Log P: 3.9532454
• 摩尔折射率: 110.1127 cm^3
• 极化性: 41.001423 Å^3
• 极化表面积: 52.65 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: 2.58
• LOG S: -4.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5