3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide

• ChemBase编号: 657793
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1(c2c(c(ccc2)C)C)CCN(CCC(=O)Nc2c(F)cccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C21H26FN3O/c1-16-6-5-9-20(17(16)2)25-14-12-24(13-15-25)11-10-21(26)23-19-8-4-3-7-18(19)22/h3-9H,10-15H2,1-2H3,(H,23,26)
• InChIKey: JRXCVYMSVTUVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
• 别名: 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.938752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8962697
• LogD (pH = 7.4): 3.6427512
• Log P: 4.247252
• 摩尔折射率: 105.8968 cm^3
• 极化性: 39.126434 Å^3
• 极化表面积: 35.58 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: 3.46
• LOG S: -4.75
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5