4-(2,3-difluoro-6-methoxybenzoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 559272
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(ccc3)C)CC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C)F)F
• InChI: InChI=1S/C20H20F2N2O3/c1-13-4-3-5-14(10-13)11-23-8-9-24(12-17(23)25)20(26)18-16(27-2)7-6-15(21)19(18)22/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: VMCQWOUZOHAPQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-difluoro-6-methoxybenzoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2,3-difluoro-6-methoxybenzoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(2,3-difluoro-6-methoxybenzoyl)-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404085
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5837333
• LogD (pH = 7.4): 2.5837333
• Log P: 2.5837333
• 摩尔折射率: 97.2108 cm^3
• 极化性: 36.143486 Å^3
• 极化表面积: 49.85 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: 1.78
• LOG S: -3.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4