N-[2-(2-fluorophenyl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 846896
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCCc2c(F)cccc2)CC1
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCc1ccccc1F
• InChI: InChI=1S/C22H28FN3O/c1-18-5-4-7-20(17-18)26-15-13-25(14-16-26)12-10-22(27)24-11-9-19-6-2-3-8-21(19)23/h2-8,17H,9-16H2,1H3,(H,24,27)
• InChIKey: RGIYZYFVXMTWBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.24027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1333028
• LogD (pH = 7.4): 2.9068196
• Log P: 3.7293963
• 摩尔折射率: 108.6648 cm^3
• 极化性: 41.05531 Å^3
• 极化表面积: 35.58 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: 3.53
• LOG S: -4.91
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7