1-(2,4-difluoro-3-methoxybenzoyl)-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 789660
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: c1(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H22F2N2O2/c1-14-4-3-5-15(12-14)13-23-8-10-24(11-9-23)20(25)16-6-7-17(21)19(26-2)18(16)22/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: PWVURQCBFYZDKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluoro-3-methoxybenzoyl)-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-(2,4-difluoro-3-methoxybenzoyl)-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-(2,4-difluoro-3-methoxybenzoyl)-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1413724
• LogD (pH = 7.4): 3.38147
• Log P: 3.483985
• 摩尔折射率: 97.5297 cm^3
• 极化性: 36.39221 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4