1-(2,3-difluoro-6-methoxybenzoyl)-2-methyl-4-(4-methylphenyl)piperazine

• ChemBase编号: 853481
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: C(=O)(c1c(c(ccc1OC)F)F)N1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCN(CC1C)c1ccc(cc1)C)F)F
• InChI: InChI=1S/C20H22F2N2O2/c1-13-4-6-15(7-5-13)23-10-11-24(14(2)12-23)20(25)18-17(26-3)9-8-16(21)19(18)22/h4-9,14H,10-12H2,1-3H3
• InChIKey: GDNUKOYHTZTILH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-6-methoxybenzoyl)-2-methyl-4-(4-methylphenyl)piperazine
• IUPAC传统名: 1-(2,3-difluoro-6-methoxybenzoyl)-2-methyl-4-(4-methylphenyl)piperazine
• 别名: 1-(2,3-difluoro-6-methoxybenzoyl)-2-methyl-4-(4-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.053277
• LogD (pH = 7.4): 4.067029
• Log P: 4.067207
• 摩尔折射率: 97.8344 cm^3
• 极化性: 36.022923 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3