1-(2-methoxybenzoyl)-4-(3,3,4,4,4-pentafluorobutyl)piperazine

• ChemBase编号: 854465
• 分子式: C16H19F5N2O2
• 平均质量: 366.326276
• 单一同位素质量: 366.13666896
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(CCC(C(F)(F)F)(F)F)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)CCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C16H19F5N2O2/c1-25-13-5-3-2-4-12(13)14(24)23-10-8-22(9-11-23)7-6-15(17,18)16(19,20)21/h2-5H,6-11H2,1H3
• InChIKey: IDDGIBSQMDJDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-4-(3,3,4,4,4-pentafluorobutyl)piperazine
• IUPAC传统名: 1-(2-methoxybenzoyl)-4-(3,3,4,4,4-pentafluorobutyl)piperazine
• 别名: 1-(2-methoxybenzoyl)-4-(3,3,4,4,4-pentafluorobutyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2816024
• LogD (pH = 7.4): 2.870464
• Log P: 2.8867285
• 摩尔折射率: 82.013 cm^3
• 极化性: 30.223888 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.68
• LOG S: -4.16
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6